RMG Output

Species (347)


IndexThermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)		StructureLabelSMILESMW
(g/mol)
14.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.31 47.20 6.95 7.13 7.86 8.35
Thermo library: primaryThermoLibrary
 CO(14) CO(14) [C-]#[O+] 28.01
18.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.54 45.20 8.09 8.63 10.51 11.83
Thermo library: primaryThermoLibrary
 [CH2](18) [CH2](18) [CH2] 14.03
20.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.10 27.42 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 [H](20) [H](20) [H] 1.01
19.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.15 46.48 9.32 10.82 14.03 16.19
Thermo library: thermo_DFT_CCSDTF12_BAC
 [CH3](19) [CH3](19) [CH3] 15.03
21.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.85 54.68 8.38 9.36 11.30 12.27
Thermo library: thermo_DFT_CCSDTF12_BAC
 [O]O(21) [O]O(21) [O]O 33.01
23.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.62 9.08 9.12 10.65 11.55 11.74
Thermo library: surfaceThermoPt111
 O2X2(23) O2X2(23) [Pt][O][O][Pt] 32.00
24.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.14 19.10 8.74 9.57 10.66 11.08
Gas phase thermo for O2(S) from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(R*vdW)
 O2X(24) O2X(24) O=O.[Pt] 32.00
26.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.15 54.85 12.72 18.32 28.91 34.52
Thermo library: thermo_DFT_CCSDTF12_BAC
 CC(26) CC(26) CC 30.07
27.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.70 26.91 13.73 20.27 31.62 37.39
Thermo library: surfaceThermoPt111
 CC.[Pt](27) CC.[Pt](27) CC.[Pt] 30.07
29.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.30 52.23 8.51 10.35 14.70 16.90
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH2O(29) CH2O(29) C=O 30.03
32.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.11 14.02 13.50 20.08 30.00 34.83
Thermo library: surfaceThermoPt111
 C[CH2][Pt](32) C[CH2][Pt](32) C[CH2][Pt] 29.06
33.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.27 52.33 10.34 14.58 22.21 26.09
Thermo library: thermo_DFT_CCSDTF12_BAC
 C2H4(33) C2H4(33) C=C 28.05
34.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.78 10.13 11.57 18.05 26.35 30.21
Thermo library: surfaceThermoPt111
 C2H4X2(34) C2H4X2(34) [Pt][CH2][CH2][Pt] 28.05
35.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.24 26.36 11.81 16.70 24.26 28.08
Thermo library: surfaceThermoPt111
 C2H4X(35) C2H4X(35) C=C.[Pt] 28.05
38.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.53 9.65 12.15 18.12 26.38 30.27
Thermo library: surfaceThermoPt111
 C2H4X(38) C2H4X(38) C[CH]=[Pt] 28.05
39.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.84 5.99 10.20 16.19 22.79 25.69
Thermo library: surfaceThermoPt111
 C2H3X2(39) C2H3X2(39) [Pt][CH2][CH]=[Pt] 27.05
40.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.98 12.99 11.80 16.49 22.60 25.53
Thermo library: surfaceThermoPt111
 C2H3X(40) C2H3X(40) C=[CH][Pt] 27.05
41.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.72 6.11 9.46 14.14 18.94 20.96
Thermo library: surfaceThermoPt111
 C2H2X2(41) C2H2X2(41) [Pt]=[CH][CH]=[Pt] 26.04
42.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.86 43.96 6.95 6.95 7.24 7.72
Thermo library: primaryThermoLibrary
 [OH](42) [OH](42) [OH] 17.01
43.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.12 25.94 10.80 12.21 13.63 14.41
Thermo library: surfaceThermoPt111
 O[O][Pt](43) O[O][Pt](43) O[O][Pt] 33.01
48.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.58 55.93 9.91 11.66 14.67 16.27
Thermo library: thermo_DFT_CCSDTF12_BAC
 OO(48) OO(48) OO 34.01
50.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.52 16.67 11.49 16.09 22.52 25.54
Thermo library: surfaceThermoPt111
 C[C]#[Pt](50) C[C]#[Pt](50) C[C]#[Pt] 27.05
51.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.61 7.35 9.74 14.01 18.79 20.87
Thermo library: surfaceThermoPt111
 C2H2X2(51) C2H2X2(51) [Pt][CH2][C]#[Pt] 26.04
52.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
27.02 11.61 11.55 14.90 18.94 20.91
Thermo library: surfaceThermoPt111
 C2H2X(52) C2H2X(52) C=[C]=[Pt] 26.04
53.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.44 7.20 9.54 12.40 15.12 16.26
Thermo library: surfaceThermoPt111
 C2HX2(53) C2HX2(53) [Pt][CH]=[C]=[Pt] 25.03
55.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
50.96 6.75 7.82 9.69 11.17 11.55
Thermo library: surfaceThermoPt111
 C2X2(55) C2X2(55) [Pt]=[C]=[C]=[Pt] 24.02
59.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.16 27.41 15.86 23.18 33.51 38.44
Thermo library: surfaceThermoPt111
 C[CH](O)[Pt](59) C[CH](O)[Pt](59) C[CH](O)[Pt] 45.06
60.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.86 62.18 15.03 20.48 27.45 31.17
Thermo library: DFT_QCI_thermo
 C2H4O(60) C2H4O(60) C=CO 44.05
61.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.52 16.21 16.51 23.64 31.38 35.36
Gas phase thermo for ethenol from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 C2H4OX2(61) C2H4OX2(61) O[CH]([Pt])[CH2][Pt] 44.05
62.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.20 27.79 16.81 22.85 30.08 33.84
Gas phase thermo for ethenol from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*)
 C2H4OX(62) C2H4OX(62) C=CO.[Pt] 44.05
63.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.60 11.37 14.92 22.14 28.13 31.06
Gas phase thermo for CHCHOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C=*R)
 C2H3OX2(63) C2H3OX2(63) O[CH]([Pt])[CH]=[Pt] 43.04
64.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.41 19.13 15.02 21.62 27.37 30.18
Gas phase thermo for CHCHOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RCR2)
 C2H3OX(64) C2H3OX(64) OC=[CH][Pt] 43.04
65.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.45 28.21 11.84 14.13 17.18 18.86
Thermo library: surfaceThermoPt111
 OO.[Pt](65) OO.[Pt](65) OO.[Pt] 34.01
67.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.56 14.18 15.98 20.46 23.74 25.68
Gas phase thermo for [C]=CO from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(Cds-CdOsH) + group(CdJ2_singlet-Cds). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C*C*)
 C2H2OX2(67) C2H2OX2(67) O[CH]([Pt])[C]#[Pt] 42.04
68.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.85 23.62 14.94 18.93 22.81 24.73
Gas phase thermo for [C]=CO from Thermo library: DFT_QCI_thermo +
radical(CdCdJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*(=C))
 C2H2OX(68) C2H2OX(68) OC=[C]=[Pt] 42.04
69.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.80 68.76 17.03 24.96 33.32 36.65
Thermo library: DFT_QCI_thermo
 C2H4O2(69) C2H4O2(69) OC=CO 60.05
70.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.46 22.79 18.50 28.12 37.26 40.84
Gas phase thermo for HOCHCHOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 C2H4O2X2(70) C2H4O2X2(70) O[CH]([Pt])[CH](O)[Pt] 60.05
71.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.14 34.38 18.80 27.33 35.96 39.33
Gas phase thermo for HOCHCHOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*)
 C2H4O2X(71) C2H4O2X(71) OC=CO.[Pt] 60.05
75.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.57 26.23 14.16 20.68 29.68 33.83
Thermo library: surfaceThermoPt111
 C2H4OX(75) C2H4OX(75) C[C](O)=[Pt] 44.05
76.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.34 12.32 14.25 20.69 27.99 31.16
Thermo library: surfaceThermoPt111
 C2H3OX2(76) C2H3OX2(76) O[C](=[Pt])[CH2][Pt] 43.04
77.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.89 25.60 14.66 19.94 26.27 29.23
Thermo library: surfaceThermoPt111
 C2H3OX(77) C2H3OX(77) C=[C](O)[Pt] 43.04
78.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.36 12.66 13.05 17.50 22.59 25.47
Gas phase thermo for ethynol from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RC-*R)
 C2H2OX2(78) C2H2OX2(78) O[C]([Pt])=[CH][Pt] 42.04
79.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.19 26.57 16.16 20.78 22.52 22.78
Gas phase thermo for O[C]O from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 CH2O2X(79) CH2O2X(79) O[C](O)=[Pt] 46.03
80.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.66 17.13 12.57 15.66 18.77 21.22
Gas phase thermo for [C]#CO from Thermo library: DFT_QCI_thermo +
radical(Acetyl). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RC=*)
 C2HOX2(80) C2HOX2(80) O[C]([Pt])=[C]=[Pt] 41.03
81.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.64 25.14 15.76 23.62 32.15 35.30
Gas phase thermo for O[C]=CO from Thermo library: DFT_QCI_thermo +
radical(C=CJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C=*R)
 C2H3O2X2(81) C2H3O2X2(81) O[C](=[Pt])[CH](O)[Pt] 59.04
82.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-80.45 32.90 15.85 23.10 31.41 34.43
Gas phase thermo for O[C]=CO from Thermo library: DFT_QCI_thermo +
radical(C=CJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RCR2)
 C2H3O2X(82) C2H3O2X(82) OC=[C](O)[Pt] 59.04
83.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.52 20.92 16.87 21.41 27.12 29.96
Gas phase thermo for ethynediol from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RC-*R)
 C2H2O2X2(83) C2H2O2X2(83) O[C]([Pt])=[C](O)[Pt] 58.04
85.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.10 26.43 13.22 18.33 25.69 29.07
Thermo library: surfaceThermoPt111
 C2H3OX(85) C2H3OX(85) C[C](=O)[Pt] 43.04
86.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.68 57.63 12.32 15.53 20.04 22.45
Thermo library: DFT_QCI_thermo
 C2H2O(86) C2H2O(86) C=C=O 42.04
87.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.70 11.76 13.84 18.63 23.96 26.59
Gas phase thermo for ketene from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R)
 C2H2OX2(87) C2H2OX2(87) O=[C]([Pt])[CH2][Pt] 42.04
88.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.13 25.35 12.86 16.97 22.11 24.49
Thermo library: surfaceThermoPt111
 C2H2OX(88) C2H2OX(88) C=C=O.[Pt] 42.04
89.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.93 10.29 11.88 16.13 20.32 21.87
Thermo library: surfaceThermoPt111
 C2HOX2(89) C2HOX2(89) O=[C]([Pt])[CH]=[Pt] 41.03
90.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.95 22.05 11.12 14.46 18.16 19.73
Thermo library: surfaceThermoPt111
 C2HOX(90) C2HOX(90) O=C=[CH][Pt] 41.03
91.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.94 3.91 11.91 13.44 16.34 17.06
Gas phase thermo for [C-]=[O+]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(C2dc-O4dcH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR)
 OO[C]#[Pt](91) OO[C]#[Pt](91) OO[C]#[Pt] 45.02
92.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.31 12.68 11.25 13.85 16.29 17.06
Thermo library: surfaceThermoPt111
 C2OX2(92) C2OX2(92) O=[C]([Pt])[C]#[Pt] 40.02
93.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.99 10.70 10.83 13.51 16.08 16.94
Thermo library: surfaceThermoPt111
 C2OX(93) C2OX(93) O=C=[C]=[Pt] 40.02
94.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.15 66.58 15.91 19.85 24.74 27.12
Thermo library: DFT_QCI_thermo
 C2H2O2(94) C2H2O2(94) O=C=CO 58.04
95.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.17 20.71 17.42 22.96 28.64 31.28
Gas phase thermo for hydroxyketene from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R)
 C2H2O2X2(95) C2H2O2X2(95) O=[C]([Pt])[CH](O)[Pt] 58.04
96.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.95 35.40 17.46 21.86 26.95 29.38
Gas phase thermo for hydroxyketene from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3)*)
 C2H2O2X(96) C2H2O2X(96) O=C=CO.[Pt] 58.04
97.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.42 17.43 13.07 18.48 23.99 26.34
Gas phase thermo for OCCOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RC-*R)
 C2HO2X2(97) C2HO2X2(97) O=[C]([Pt])[C](O)=[Pt] 57.03
98.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-62.86 24.68 14.37 18.82 23.73 25.84
Gas phase thermo for OCCOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2)
 C2HO2X(98) C2HO2X(98) O=C=[C](O)[Pt] 57.03
99.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.31 90.63 13.61 15.70 18.45 19.50
Thermo library: primaryThermoLibrary
 C2O2(99) C2O2(99) O=C=C=O 56.02
100.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.86 15.08 14.44 18.03 21.67 23.05
Gas phase thermo for OCCO from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C*C*)
 C2O2X2(100) C2O2X2(100) O=[C]([Pt])[C](=O)[Pt] 56.02
101.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.91 60.71 15.33 17.84 20.78 21.84
Gas phase thermo for OCCO(S) from Thermo library: primaryThermoLibrary.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(R*vdW)
 C2O2X(101) C2O2X(101) O=C=C=O.[Pt] 56.02
102.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.60 69.00 15.39 21.88 33.00 37.28
Thermo library: DFT_QCI_thermo
 C2H4O2(102) C2H4O2(102) COC=O 60.05
103.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.26 68.23 15.56 22.40 32.90 37.41
Thermo library: DFT_QCI_thermo
 C2H4O2(103) C2H4O2(103) CC(=O)O 60.05
104.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.80 60.25 11.24 13.94 16.88 17.95
Thermo library: thermo_DFT_CCSDTF12_BAC
 CHO2(104) CHO2(104) O=[C]O 45.02
105.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.36 61.15 11.42 13.84 17.19 18.48
Thermo library: thermo_DFT_CCSDTF12_BAC
 CHO2(105) CHO2(105) [O]C=O 45.02
106.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.94 75.18 15.89 21.64 24.96 26.55
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cds-OdOsH) + radical(ROOJ) + radical((O)CJOC)
 CO4(106) CO4(106) [O]OO[C]=O 76.01
107.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.68 72.58 17.74 20.38 21.21 22.58
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(O2s-(Os-CdOd)H) + group(Cds-OdOsOs) +
radical(OC=OOJ) + radical(C(=O)OOJ)
 CO4(107) CO4(107) [O]OC([O])=O 76.01
109.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.75 82.24 20.55 24.21 28.04 27.69
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
+ radical(C=OC=OOJ) + radical(C=OC=OOJ)
 C2O4(109) C2O4(109) [O]C(=O)C([O])=O 88.02
110.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.26 83.35 19.75 23.60 26.48 27.19
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH) + radical(OC=OOJ) +
radical((O)CJOC)
 C2O4(110) C2O4(110) [O]C(=O)O[C]=O 88.02
111.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.42 75.46 20.72 29.77 35.34 36.45
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) + radical((O)CJOC)
+ radical((O)CJOC)
 C2O4(111) C2O4(111) O=[C]OO[C]=O 88.02
112.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-108.03 65.46 15.74 27.06 35.97 37.46
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + ring(Cyclobutane)
 C2O4(112) C2O4(112) O=C1OOC1=O 88.02
113.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.02 52.21 8.27 9.18 11.36 12.46
Thermo library: thermo_DFT_CCSDTF12_BAC
 CHO(113) CHO(113) [CH]=O 29.02
115.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.59 62.99 12.95 17.90 26.57 30.83
Thermo library: DFT_QCI_thermo
 C2H4O(115) C2H4O(115) CC=O 44.05
116.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.81 30.68 14.99 20.60 29.57 33.84
Thermo library: surfaceThermoPt111
 C2H4OX(116) C2H4OX(116) CC=O.[Pt] 44.05
117.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.10 24.06 12.42 18.16 25.85 29.22
Thermo library: surfaceThermoPt111
 C2H3OX(117) C2H3OX(117) O=C[CH2][Pt] 43.04
118.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.09 21.99 11.46 16.40 22.27 24.68
Thermo library: surfaceThermoPt111
 C2H2OX(118) C2H2OX(118) O=C[CH]=[Pt] 42.04
119.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.65 28.40 13.21 16.57 19.79 21.24
Gas phase thermo for [CH]OO from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 CH2O2X(119) CH2O2X(119) OO[CH]=[Pt] 46.03
120.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.09 21.33 10.24 13.99 18.28 19.89
Thermo library: surfaceThermoPt111
 C2HOX(120) C2HOX(120) O=C[C]#[Pt] 41.03
121.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-96.83 31.14 16.63 24.66 32.73 35.79
Gas phase thermo for O=C[CH]O from Thermo library: DFT_QCI_thermo +
radical(OCJC=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 C2H3O2X(121) C2H3O2X(121) O=C[CH](O)[Pt] 59.04
122.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.98 42.28 13.08 18.95 27.04 29.45
Gas phase thermo for [O]C=[C]O from Thermo library: DFT_QCI_thermo +
radical(C=COJ) + radical(C=CJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR)
 C2H2O2X(122) C2H2O2X(122) O=C[C](O)=[Pt] 58.04
123.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.36 28.69 13.72 18.08 23.34 25.55
Gas phase thermo for OCHCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO)
 C2HO2X(123) C2HO2X(123) O=C[C](=O)[Pt] 57.03
124.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.92 64.55 14.42 19.36 26.03 28.14
Thermo library: DFT_QCI_thermo
 C2H2O2(124) C2H2O2(124) O=CC=O 58.04
125.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.39 35.31 15.85 21.13 28.04 30.14
Gas phase thermo for glyoxal from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2O)*)
 C2H2O2X(125) C2H2O2X(125) O=CC=O.[Pt] 58.04
127.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-150.84 10.98 10.34 13.63 16.51 17.71
Gas phase thermo for CO2 from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) WARNING(1 surface sites were unaccounted for with
adsorption corrections!The H298 is very likely overestimated as a result!)
 CO2X3(127) CO2X3(127) [Pt][O][C](=[Pt])[O][Pt] 44.01
128.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-102.76 24.68 15.49 21.34 26.00 27.59
Gas phase thermo for [O]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
radical(OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) WARNING(1 surface sites were unaccounted for with
adsorption corrections!The H298 is very likely overestimated as a result!)
 CHO3X3(128) CHO3X3(128) O[C]([Pt])([O][Pt])[O][Pt] 61.02
129.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.69 20.80 18.28 22.41 24.88 25.42
Gas phase thermo for [O]O[C]O from Thermo library: DFT_QCI_thermo +
radical(ROOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C*RO*)
 CHO3X2(129) CHO3X2(129) O[C](=[Pt])O[O][Pt] 61.02
130.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.84 27.54 17.70 26.20 36.93 41.57
Gas phase thermo for acetic_acid from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
 C2H4O2X2(130) C2H4O2X2(130) C[C](O)([Pt])[O][Pt] 60.05
131.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.45 21.83 17.99 25.73 34.68 37.94
Gas phase thermo for CH2COOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
WARNING(1 surface sites were unaccounted for with adsorption corrections!The
H298 is very likely overestimated as a result!)
 C2H3O2X3(131) C2H3O2X3(131) O[C]([Pt])([CH2][Pt])[O][Pt] 59.04
132.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.65 21.48 20.52 29.18 33.08 35.03
Gas phase thermo for [CH2]O[C]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CsJOCH3) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C*RC*)
 C2H3O2X2(132) C2H3O2X2(132) O[C](=[Pt])O[CH2][Pt] 59.04
133.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.23 19.04 14.98 21.96 29.97 33.03
Gas phase thermo for [CH]C(=O)O from Thermo library: DFT_QCI_thermo +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2C=*R) WARNING(1 surface sites were unaccounted
for with adsorption corrections!The H298 is very likely overestimated as a
result!)
 C2H2O2X3(133) C2H2O2X3(133) O[C]([Pt])([CH]=[Pt])[O][Pt] 58.04
134.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
76.06 21.64 21.65 28.92 30.19 30.39
Gas phase thermo for [CH]O[C]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(RC=*-R-C=*R)
 C2H2O2X2(134) C2H2O2X2(134) O[C](=[Pt])O[CH]=[Pt] 58.04
135.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-160.81 23.25 17.55 25.19 30.96 32.73
Gas phase thermo for O=C(O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
 CH2O3X2(135) CH2O3X2(135) O[C](O)([Pt])[O][Pt] 62.02
136.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.97 22.16 17.82 22.37 25.92 26.73
Gas phase thermo for C=C([O])O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdOsOs) +
group(CdJ2_singlet-Cds) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C*C*) WARNING(1 surface sites were
unaccounted for with adsorption corrections!The H298 is very likely
overestimated as a result!)
 C2HO2X3(136) C2HO2X3(136) O[C]([Pt])([C]#[Pt])[O][Pt] 57.03
137.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.35 -18.18 15.92 19.14 20.35 18.82
Gas phase thermo for [C-]=[O+][C]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(C2dc-O4dcH) +
radical(CH2_triplet) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C*RC*)
 C2HO2X2(137) C2HO2X2(137) O[C](=[Pt])O[C]#[Pt] 57.03
138.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.29 31.92 21.57 29.75 39.23 43.05
Gas phase thermo for O=C(O)[CH]O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(OCJC=O). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2C-*R2) WARNING(1 surface sites were unaccounted
for with adsorption corrections!The H298 is very likely overestimated as a
result!)
 C2H3O3X3(138) C2H3O3X3(138) O[CH]([Pt])[C](O)([Pt])[O][Pt] 75.04
139.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.40 29.53 25.95 35.18 38.11 39.71
Gas phase thermo for O[C]O[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCJO) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C*RC*)
 C2H3O3X2(139) C2H3O3X2(139) O[C](=[Pt])O[CH](O)[Pt] 75.04
140.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.86 25.51 22.99 30.97 34.53 36.91
Gas phase thermo for [O]C(O)=[C]O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-
CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C=*R)
WARNING(1 surface sites were unaccounted for with adsorption corrections!The
H298 is very likely overestimated as a result!)
 C2H2O3X3(140) C2H2O3X3(140) O[C](=[Pt])[C](O)([Pt])[O][Pt] 74.04
141.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.69 24.10 26.80 37.37 36.45 35.98
Gas phase thermo for O[C]O[C]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(RC=*-R-C=*R)
 C2H2O3X2(141) C2H2O3X2(141) O[C](=[Pt])O[C](O)=[Pt] 74.04
142.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.92 -3.19 10.10 11.33 13.67 13.90
Gas phase thermo for [C-]=[O+][O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(C2dc-O4dcH) +
radical(CsOJ) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C*RO*)
 CO2X2(142) CO2X2(142) [Pt][O]O[C]#[Pt] 44.01
143.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-116.63 28.17 18.94 25.28 31.66 33.31
Gas phase thermo for O=[C]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(OC=OCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R) WARNING(1 surface sites were unaccounted for with
adsorption corrections!The H298 is very likely overestimated as a result!)
 C2HO3X3(143) C2HO3X3(143) O=[C]([Pt])[C](O)([Pt])[O][Pt] 73.03
144.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.64 22.01 20.62 29.15 32.25 33.24
Gas phase thermo for O=[C]O[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(CH2_triplet) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C*RC*)
 C2HO3X2(144) C2HO3X2(144) O=[C]([Pt])O[C](O)=[Pt] 73.03
145.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.93 13.19 11.85 14.21 16.57 18.00
Gas phase thermo for [CH]O[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(ROOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C*RO*)
 CHO2X2(145) CHO2X2(145) [Pt][O]O[CH]=[Pt] 45.02
146.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.01 32.24 20.27 27.64 35.97 38.31
Gas phase thermo for O=CC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*)
 C2H2O3X2(146) C2H2O3X2(146) O=C[C](O)([Pt])[O][Pt] 74.04
147.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-305.61 25.96 27.86 36.00 40.70 42.33
Gas phase thermo for [O]C(O)=C([O])O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-CdsCsCs) + radical(C=COJ)
+ radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C*RO*) + H298(adsorptionPt111(C*RO*))
 C2H2O4X4(147) C2H2O4X4(147) O[C]([Pt])([O][Pt])[C](O)([Pt])[O][Pt] 90.03
148.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-186.90 28.76 24.70 36.39 41.39 42.57
Gas phase thermo for O=C(O)O[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C*RC*) WARNING(1 surface
sites were unaccounted for with adsorption corrections!The H298 is very likely
overestimated as a result!)
 C2H2O4X3(148) C2H2O4X3(148) O[C](=[Pt])O[C](O)([Pt])[O][Pt] 90.03
150.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.12 38.14 17.59 24.78 35.44 39.90
Gas phase thermo for acetic_acid from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
 C2H4O2X(150) C2H4O2X(150) CC(=O)O.[Pt] 60.05
151.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.47 25.69 16.29 23.65 33.00 36.47
Gas phase thermo for CH2COOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3)
 C2H3O2X(151) C2H3O2X(151) O=C(O)[CH2][Pt] 59.04
152.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.79 27.62 14.97 21.18 28.89 31.85
Gas phase thermo for [CH]C(=O)O from Thermo library: DFT_QCI_thermo +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RCR2)
 C2H2O2X(152) C2H2O2X(152) O=C(O)[CH]=[Pt] 58.04
153.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.22 63.94 15.40 21.39 26.91 28.57
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs)
 CH2O3(153) CH2O3(153) O=C(O)O 62.02
154.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.97 36.01 19.67 24.74 28.16 28.63
Gas phase thermo for O[C]OO from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 CH2O3X(154) CH2O3X(154) OO[C](O)=[Pt] 62.02
155.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-158.06 35.97 17.26 22.06 27.53 29.92
Thermo library: surfaceThermoPt111
 CH2O3X(155) CH2O3X(155) O=C(O)O.[Pt] 62.02
156.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.58 25.17 17.41 21.55 24.99 26.00
Gas phase thermo for C=C([O])O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdOsOs) +
group(CdJ2_singlet-Cds) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*CR2)
 C2HO2X(156) C2HO2X(156) O=C(O)[C]#[Pt] 57.03
157.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-157.55 40.23 19.40 27.06 36.76 40.76
Gas phase thermo for O=C(O)[CH]O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(OCJC=O). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR)
 C2H3O3X(157) C2H3O3X(157) O=C(O)[CH](O)[Pt] 75.04
158.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.69 41.86 22.97 29.46 33.11 34.70
Gas phase thermo for [O]C(O)=[C]O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-
CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR)
 C2H2O3X(158) C2H2O3X(158) O=C(O)[C](O)=[Pt] 74.04
159.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-141.08 35.54 17.30 23.19 29.51 31.27
Gas phase thermo for O=[C]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(OC=OCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO)
 C2HO3X(159) C2HO3X(159) O=C(O)[C](=O)[Pt] 73.03
160.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.42 72.94 18.11 23.89 31.89 34.23
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H)
 C2H2O3(160) C2H2O3(160) O=CC(=O)O 74.04
161.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-128.89 43.70 19.48 25.69 33.86 36.17
Gas phase thermo for O=CC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2O)*)
 C2H2O3X(161) C2H2O3X(161) O=CC(=O)O.[Pt] 74.04
162.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-187.34 36.65 24.25 32.74 42.21 44.17
Gas phase thermo for O=C(O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2O-*)
 C2H2O4X2(162) C2H2O4X2(162) O=C(O)[C](O)([Pt])[O][Pt] 90.03
163.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.75 77.35 21.96 29.10 37.94 40.05
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
 C2H2O4(163) C2H2O4(163) O=C(O)C(=O)O 90.03
164.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-190.22 48.10 23.39 30.90 39.86 42.10
Gas phase thermo for O=C(O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR2O)*)
 C2H2O4X(164) C2H2O4X(164) O=C(O)C(=O)O.[Pt] 90.03
165.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.68 63.72 10.62 13.06 20.96 23.48
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) + radical(OCOJ)
 [O]C[O](165) [O]C[O](165) [O]C[O] 46.03
166.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.03 66.94 16.50 18.62 23.18 24.97
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCJO)
 O[CH]O(166) O[CH]O(166) O[CH]O 47.03
167.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.56 64.47 13.23 18.08 24.00 26.87
Thermo library: DFT_QCI_thermo
 [O]CO(167) [O]CO(167) [O]CO 47.03
168.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.14 83.83 20.78 25.66 29.39 31.74
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsOs) + group(O2s-OsH) + group(Cs-OsOsHH) + radical(ROOJ) +
radical(OCJO)
 [O]OO[CH]O(168) [O]OO[CH]O(168) [O]OO[CH]O 78.02
169.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.69 85.99 17.94 19.78 28.37 30.69
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-OsOsOsH) + radical(OCOJ) +
radical(ROOJ)
 [O]OC([O])O(169) [O]OC([O])O(169) [O]OC([O])O 78.02
170.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.68 89.72 20.23 25.71 35.02 38.36
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) + radical(C=OCOJ)
+ radical(CCOJ)
 C2H2O4(170) C2H2O4(170) [O]C(=O)C([O])O 90.03
171.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.22 84.19 22.80 29.30 35.49 37.76
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(OCJO)
 C2H2O4(171) C2H2O4(171) [O]C(=O)O[CH]O 90.03
172.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.00 88.95 20.28 24.15 34.87 37.51
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) + radical(OCOJ) +
radical((O)CJOC)
 C2H2O4(172) C2H2O4(172) [O]C(O)O[C]=O 90.03
173.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.22 84.11 25.70 33.65 40.00 41.56
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCJO) +
radical((O)CJOC)
 C2H2O4(173) C2H2O4(173) O=[C]OO[CH]O 90.03
174.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.96 75.73 17.78 28.75 39.65 42.93
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) + ring(Cyclobutane)
 C2H2O4(174) C2H2O4(174) O=C1OOC1O 90.03
175.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-141.68 77.51 19.62 31.37 41.81 44.55
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH)
 C2H2O4(175) C2H2O4(175) O=COOC=O 90.03
176.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.45 84.33 21.27 28.20 34.77 36.33
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH)
 C2H2O4(176) C2H2O4(176) O=COC(=O)O 90.03
177.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.43 98.86 24.63 30.43 40.98 44.79
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
radical(CCOJ) + radical(CCOJ)
 C2H4O4(177) C2H4O4(177) [O]C(O)C([O])O 92.05
178.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.76 96.47 25.62 30.17 40.75 43.97
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(OCJO)
 C2H4O4(178) C2H4O4(178) [O]C(O)O[CH]O 92.05
179.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.02 92.75 30.50 37.84 44.17 46.86
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCJO) + radical(OCJO)
 C2H4O4(179) C2H4O4(179) O[CH]OO[CH]O 92.05
180.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 79.32 23.60 31.64 42.19 46.32
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
ring(12dioxetane)
 OC1OOC1O(180) OC1OOC1O(180) OC1OOC1O 92.05
181.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.86 81.52 24.92 37.86 47.38 50.96
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH)
 C2H4O4(181) C2H4O4(181) O=COOCO 92.05
182.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-175.25 88.41 22.15 29.72 41.22 45.08
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH)
 C2H4O4(182) C2H4O4(182) O=COC(O)O 92.05
183.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.84 58.18 11.47 14.24 18.67 20.93
Thermo library: thermo_DFT_CCSDTF12_BAC
 [CH2]O(183) [CH2]O(183) [CH2]O 31.03
184.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.57 26.71 13.61 18.87 25.98 29.16
Thermo library: surfaceThermoPt111
 OC[O][Pt](184) OC[O][Pt](184) OC[O][Pt] 47.03
185.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.42 66.77 15.65 22.50 33.51 39.25
Thermo library: DFT_QCI_thermo
 CCO(185) CCO(185) CCO 46.07
186.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.67 35.77 17.51 25.06 37.04 42.94
Thermo library: surfaceThermoPt111
 CCO.[Pt](186) CCO.[Pt](186) CCO.[Pt] 46.07
187.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.49 24.94 14.81 22.76 33.43 38.40
Thermo library: surfaceThermoPt111
 OC[CH2][Pt](187) OC[CH2][Pt](187) OC[CH2][Pt] 45.06
188.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.29 26.16 15.29 21.37 29.47 33.63
Gas phase thermo for [CH]CO from Thermo library: DFT_QCI_thermo +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RCR3)
 C2H4OX(188) C2H4OX(188) OC[CH]=[Pt] 44.05
189.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.54 63.33 16.35 21.99 27.79 30.20
Thermo library: thermo_DFT_CCSDTF12_BAC
 OCO(189) OCO(189) OCO 48.04
190.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.69 33.44 15.98 21.70 29.68 33.57
Thermo library: surfaceThermoPt111
 OCO.[Pt](190) OCO.[Pt](190) OCO.[Pt] 48.04
191.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.30 25.30 13.03 18.73 25.93 29.11
Thermo library: surfaceThermoPt111
 OC[C]#[Pt](191) OC[C]#[Pt](191) OC[C]#[Pt] 43.04
192.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.26 29.20 21.83 30.45 39.33 43.62
Gas phase thermo for HOCH2CHOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2CR3)
 C2H5O2X(192) C2H5O2X(192) OC[CH](O)[Pt] 61.06
193.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.09 33.38 21.22 27.26 34.01 37.31
Gas phase thermo for O[C]CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RCR3)
 C2H4O2X(193) C2H4O2X(193) OC[C](O)=[Pt] 60.05
194.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.61 31.36 16.66 24.57 32.00 34.71
Gas phase thermo for O=[C]CO from Thermo library: DFT_QCI_thermo +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO)
 C2H3O2X(194) C2H3O2X(194) O=[C]([Pt])CO 59.04
195.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.04 68.74 17.61 25.51 33.91 37.24
Thermo library: DFT_QCI_thermo
 C2H4O2(195) C2H4O2(195) O=CCO 60.05
196.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.80 35.44 19.62 27.92 36.42 39.74
Gas phase thermo for HOCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
 C2H4O2X(196) C2H4O2X(196) O=CCO.[Pt] 60.05
197.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-151.35 37.15 22.53 31.71 41.98 46.37
Gas phase thermo for O=C(O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*)
 C2H4O3X2(197) C2H4O3X2(197) OC[C](O)([Pt])[O][Pt] 76.05
198.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.76 77.84 20.39 27.90 37.99 42.20
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs)
 C2H4O3(198) C2H4O3(198) O=C(O)CO 76.05
199.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-150.52 44.54 22.42 30.28 40.55 44.69
Gas phase thermo for O=C(O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*)
 C2H4O3X(199) C2H4O3X(199) O=C(O)CO.[Pt] 76.05
200.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.36 76.52 20.99 27.90 38.33 44.05
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH)
 OCCO(200) OCCO(200) OCCO 62.07
201.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-102.44 43.70 23.14 30.40 41.01 46.73
Gas phase thermo for OCCO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3CR3)*)
 OCCO.[Pt](201) OCCO.[Pt](201) OCCO.[Pt] 62.07
202.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.95 20.45 13.57 17.64 21.22 22.63
Gas phase thermo for formyloxy from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) WARNING(1 surface sites were unaccounted for with
adsorption corrections!The H298 is very likely overestimated as a result!)
 CHO2X3(202) CHO2X3(202) [Pt][O][CH]([Pt])[O][Pt] 45.02
203.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.18 22.29 15.09 21.70 30.60 34.99
Gas phase thermo for CH3CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
 C2H4OX2(203) C2H4OX2(203) C[CH]([Pt])[O][Pt] 44.05
204.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.23 15.88 14.21 20.58 27.99 31.55
Gas phase thermo for vinoxy from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
WARNING(1 surface sites were unaccounted for with adsorption corrections!The
H298 is very likely overestimated as a result!)
 C2H3OX3(204) C2H3OX3(204) [Pt][CH2][CH]([Pt])[O][Pt] 43.04
205.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.87 17.24 15.57 21.15 26.92 29.37
Gas phase thermo for [CH]O[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOCH3) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C*RC*)
 C2H3OX2(205) C2H3OX2(205) [Pt][CH2]O[CH]=[Pt] 43.04
206.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.07 11.37 13.36 19.07 24.52 26.71
Gas phase thermo for ketene(T) from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C=*R)
WARNING(1 surface sites were unaccounted for with adsorption corrections!The
H298 is very likely overestimated as a result!)
 C2H2OX3(206) C2H2OX3(206) [Pt][O][CH]([Pt])[CH]=[Pt] 42.04
207.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
121.57 16.02 16.71 20.88 24.06 24.71
Gas phase thermo for [CH]O[CH] from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(RC=*-R-C=*R)
 C2H2OX2(207) C2H2OX2(207) [Pt]=[CH]O[CH]=[Pt] 42.04
208.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.93 14.97 13.50 17.00 20.40 21.80
Gas phase thermo for C=C[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(Cds-CdOsH) + group(CdJ2_singlet-Cds) +
radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C*C*) WARNING(1 surface sites were unaccounted for with
adsorption corrections!The H298 is very likely overestimated as a result!)
 C2HOX3(208) C2HOX3(208) [Pt][O][CH]([Pt])[C]#[Pt] 41.03
209.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
39.83 -48.13 11.42 14.11 13.70 11.32
Gas phase thermo for [C-]=[O+][CH] from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-CsCsCsCs) + group(C2dc-O4dcH) + radical(CH2_triplet)
+ radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C*RC*)
 C2HOX2(209) C2HOX2(209) [Pt]=[CH]O[C]#[Pt] 41.03
210.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.57 22.82 18.80 27.35 35.19 38.07
Gas phase thermo for O=C[CH]O from Thermo library: DFT_QCI_thermo +
radical(OCJC=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) WARNING(1 surface sites were unaccounted for with
adsorption corrections!The H298 is very likely overestimated as a result!)
 C2H3O2X3(210) C2H3O2X3(210) O[CH]([Pt])[CH]([Pt])[O][Pt] 59.04
211.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.04 25.68 20.85 26.66 31.98 34.06
Gas phase thermo for [CH]O[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C*RC*)
 C2H3O2X2(211) C2H3O2X2(211) O[CH]([Pt])O[CH]=[Pt] 59.04
212.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.16 25.93 13.29 20.16 28.83 31.42
Gas phase thermo for [O]C=[C]O from Thermo library: DFT_QCI_thermo +
radical(C=COJ) + radical(C=CJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C=*R) WARNING(1 surface sites were
unaccounted for with adsorption corrections!The H298 is very likely
overestimated as a result!)
 C2H2O2X3(212) C2H2O2X3(212) O[C](=[Pt])[CH]([Pt])[O][Pt] 58.04
213.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.92 21.32 15.35 20.17 25.49 27.58
Gas phase thermo for OCHCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R)
WARNING(1 surface sites were unaccounted for with adsorption corrections!The
H298 is very likely overestimated as a result!)
 C2HO2X3(213) C2HO2X3(213) O=[C]([Pt])[CH]([Pt])[O][Pt] 57.03
214.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.71 20.14 15.88 20.94 25.03 25.92
Gas phase thermo for [CH]O[C]=O from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet) + radical((O)CJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C*RC*)
 C2HO2X2(214) C2HO2X2(214) O=[C]([Pt])O[CH]=[Pt] 57.03
215.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.51 23.86 16.57 23.16 30.05 32.31
Gas phase thermo for glyoxal from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
 C2H2O2X2(215) C2H2O2X2(215) O=C[CH]([Pt])[O][Pt] 58.04
216.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-268.96 20.83 22.49 31.05 35.77 38.22
Gas phase thermo for [O]C=C([O])O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-
CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=COJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C*RO*) +
H298(adsorptionPt111(C*RO*))
 C2H2O3X4(216) C2H2O3X4(216) O[C]([Pt])([O][Pt])[CH]([Pt])[O][Pt] 74.04
217.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-141.53 24.91 19.56 27.94 35.16 36.96
Gas phase thermo for [CH]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C*RC*) WARNING(1 surface sites were unaccounted for
with adsorption corrections!The H298 is very likely overestimated as a result!)
 C2H2O3X3(217) C2H2O3X3(217) O[C]([Pt])([O][Pt])O[CH]=[Pt] 74.04
218.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.78 23.03 20.06 29.96 35.47 37.29
Gas phase thermo for O=CO[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C*RC*) WARNING(1 surface sites were unaccounted for
with adsorption corrections!The H298 is very likely overestimated as a result!)
 C2H2O3X3(218) C2H2O3X3(218) O[C](=[Pt])O[CH]([Pt])[O][Pt] 74.04
219.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.01 32.24 20.27 27.64 35.97 38.31
Gas phase thermo for O=CC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*)
 C2H2O3X2(219) C2H2O3X2(219) O=C(O)[CH]([Pt])[O][Pt] 74.04
220.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.63 28.05 19.76 29.31 37.96 41.40
Gas phase thermo for HOCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
 C2H4O2X2(220) C2H4O2X2(220) OC[CH]([Pt])[O][Pt] 60.05
221.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-215.25 19.88 12.79 20.24 30.09 32.73
Gas phase thermo for [O]C=C[O] from Thermo library: DFT_QCI_thermo +
radical(C=COJ) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C*RO*) + H298(adsorptionPt111(C*RO*))
 C2H2O2X4(221) C2H2O2X4(221) [Pt][O][CH]([Pt])[CH]([Pt])[O][Pt] 58.04
222.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.71 19.42 15.38 21.84 29.52 31.67
Gas phase thermo for [CH]OC=O from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C*RC*) WARNING(1 surface sites were unaccounted for
with adsorption corrections!The H298 is very likely overestimated as a result!)
 C2H2O2X3(222) C2H2O2X3(222) [Pt][O][CH]([Pt])O[CH]=[Pt] 58.04
224.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.39 21.32 17.27 23.74 32.11 35.87
Gas phase thermo for acetyloxy from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR2)
 C2H3O2X(224) C2H3O2X(224) CC(=O)[O][Pt] 59.04
225.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.08 32.00 15.09 21.16 30.12 33.81
Gas phase thermo for CH3OCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO)
 C2H3O2X(225) C2H3O2X(225) CO[C](=O)[Pt] 59.04
226.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.40 27.71 17.72 21.46 23.90 25.53
Gas phase thermo for O=[C]OO from Thermo library: DFT_QCI_thermo +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO)
 CHO3X(226) CHO3X(226) O=[C]([Pt])OO 61.02
227.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.43 28.96 19.99 25.06 30.67 32.00
Gas phase thermo for [O]C(=O)C=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(C=OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR2)
 C2HO3X(227) C2HO3X(227) O=CC(=O)[O][Pt] 73.03
228.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.66 39.07 17.08 21.97 27.41 29.12
Gas phase thermo for O=[C]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO)
 C2HO3X(228) C2HO3X(228) O=CO[C](=O)[Pt] 73.03
229.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.76 34.75 23.92 30.21 36.78 37.90
Gas phase thermo for [O]C(=O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*CR2)
 C2HO4X(229) C2HO4X(229) O=C(O)C(=O)[O][Pt] 89.03
230.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-188.78 44.79 21.71 28.41 33.28 34.41
Gas phase thermo for O=[C]OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*RO)
 C2HO4X(230) C2HO4X(230) O=C(O)O[C](=O)[Pt] 89.03
231.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.51 30.95 21.01 28.12 38.40 42.40
Gas phase thermo for [O]C(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR2)
 C2H3O3X(231) C2H3O3X(231) O=C(CO)[O][Pt] 75.04
232.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-151.00 35.27 20.51 30.20 37.43 40.97
Gas phase thermo for O=[C]OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO)
 C2H3O3X(232) C2H3O3X(232) O=[C]([Pt])OCO 75.04
233.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.20 42.17 15.76 18.22 27.60 30.64
Gas phase thermo for [O]C(O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3)
 CH3O3X(233) CH3O3X(233) OC(O)[O][Pt] 63.03
234.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.17 76.06 20.49 27.93 38.57 43.74
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsHHH)
 CC(O)O(234) CC(O)O(234) CC(O)O 62.07
235.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.24 43.24 22.62 30.45 41.23 46.41
Gas phase thermo for CC(O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3CR3)*)
 CC(O)O.[Pt](235) CC(O)O.[Pt](235) CC(O)O.[Pt] 62.07
236.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.76 32.37 20.81 28.45 37.67 42.18
Gas phase thermo for [CH2]C(O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CJCO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2CR3)
 C2H5O2X(236) C2H5O2X(236) OC(O)[CH2][Pt] 61.06
237.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.04 35.45 20.13 26.82 34.49 38.14
Gas phase thermo for [CH]C(O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RCR3)
 C2H4O2X(237) C2H4O2X(237) OC(O)[CH]=[Pt] 60.05
238.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.68 75.60 18.13 22.15 29.47 32.68
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH)
 OC(O)O(238) OC(O)O(238) OC(O)O 64.04
239.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-153.44 42.30 20.14 24.55 31.98 35.18
Gas phase thermo for OC(O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
 OC(O)O.[Pt](239) OC(O)O.[Pt](239) OC(O)O.[Pt] 64.04
240.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.49 38.49 18.52 23.68 29.91 32.47
Gas phase thermo for [C]C(O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*CR3)
 C2H3O2X(240) C2H3O2X(240) OC(O)[C]#[Pt] 59.04
241.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-150.62 41.75 25.55 33.31 42.29 46.73
Gas phase thermo for O[CH]C(O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + radical(CCsJOH). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2CR3)
 C2H5O3X(241) C2H5O3X(241) OC(O)[CH](O)[Pt] 77.06
242.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-121.38 42.26 24.99 31.96 38.61 41.48
Gas phase thermo for O[C]C(O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RCR3)
 C2H4O3X(242) C2H4O3X(242) O[C](=[Pt])C(O)O 76.05
243.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-155.03 45.22 19.61 26.20 34.22 37.41
Gas phase thermo for O=[C]C(O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO)
 C2H3O3X(243) C2H3O3X(243) O=[C]([Pt])C(O)O 75.04
244.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.46 82.60 20.53 27.18 36.10 39.95
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cds-OdCsH)
 C2H4O3(244) C2H4O3(244) O=CC(O)O 76.05
245.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-138.22 49.29 22.53 29.62 38.55 42.48
Gas phase thermo for O=CC(O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*)
 C2H4O3X(245) C2H4O3X(245) O=CC(O)O.[Pt] 76.05
246.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-62.07 6.81 8.75 10.53 11.72 12.37
Gas phase thermo for CO from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C*O*)
 COX2(246) COX2(246) [Pt][O][C]#[Pt] 28.01
247.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-202.10 47.49 25.93 35.58 46.30 50.44
Gas phase thermo for O=C(O)C(O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) +
group(Cds-OdCsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*)
 C2H4O4X2(247) C2H4O4X2(247) OC(O)[C](O)([Pt])[O][Pt] 92.05
248.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-187.51 88.19 23.75 31.85 42.21 46.30
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs)
 C2H4O4(248) C2H4O4(248) O=C(O)C(O)O 92.05
249.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-201.27 54.88 25.75 34.28 44.65 48.83
Gas phase thermo for O=C(O)C(O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) +
group(Cds-OdCsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*)
 C2H4O4X(249) C2H4O4X(249) O=C(O)C(O)O.[Pt] 92.05
250.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.65 86.79 24.76 32.58 42.95 48.22
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH)
 OCC(O)O(250) OCC(O)O(250) OCC(O)O 78.07
251.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-149.72 53.96 26.91 35.08 45.63 50.90
Gas phase thermo for OCC(O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3CR3)*)
 C2H6O3X(251) C2H6O3X(251) OCC(O)O.[Pt] 78.07
252.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.05 41.90 22.70 30.94 40.15 44.10
Gas phase thermo for O=CC(O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*)
 C2H4O3X2(252) C2H4O3X2(252) OC(O)[CH]([Pt])[O][Pt] 76.05
253.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-188.26 41.30 24.49 31.95 42.65 46.55
Gas phase thermo for [O]C(=O)C(O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) +
group(Cds-OdCsOs) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR2)
 C2H3O4X(253) C2H3O4X(253) O=C([O][Pt])C(O)O 91.04
254.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-195.58 48.87 22.89 29.83 39.71 43.24
Gas phase thermo for O=[C]OC(O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*RO)
 C2H3O4X(254) C2H3O4X(254) O=[C]([Pt])OC(O)O 91.04
255.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-189.93 94.29 28.54 37.26 47.57 52.40
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH)
 OC(O)C(O)O(255) OC(O)C(O)O(255) OC(O)C(O)O 94.07
256.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-197.01 61.47 30.69 39.76 50.26 55.07
Gas phase thermo for OC(O)C(O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsOsOsH). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR3CR3)*)
 C2H6O4X(256) C2H6O4X(256) OC(O)C(O)O.[Pt] 94.07
257.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.86 54.47 9.91 13.18 19.00 21.89
Thermo library: thermo_DFT_CCSDTF12_BAC
 C[O](257) C[O](257) C[O] 31.03
258.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.66 74.80 20.07 30.00 38.88 42.91
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH)
 C2H4O3(258) C2H4O3(258) O=COCO 76.05
259.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.22 37.34 16.71 20.98 24.69 25.89
Gas phase thermo for formylperoxy from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*OR)
 CHO3X(259) CHO3X(259) O=CO[O][Pt] 61.02
260.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.05 42.54 18.79 25.34 36.38 41.55
Gas phase thermo for CC([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3)
 C2H5O2X(260) C2H5O2X(260) CC(O)[O][Pt] 61.06
261.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.72 35.95 20.22 27.97 36.99 41.83
Gas phase thermo for CH3OCHOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
 C2H5O2X(261) C2H5O2X(261) CO[CH](O)[Pt] 61.06
262.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.17 32.46 16.40 23.30 32.05 35.14
Gas phase thermo for CH2OCHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
 C2H3O2X(262) C2H3O2X(262) O=CO[CH2][Pt] 59.04
263.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.25 34.43 15.18 20.78 27.88 29.83
Gas phase thermo for [CH]OC=O from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 C2H2O2X(263) C2H2O2X(263) O=CO[CH]=[Pt] 58.04
264.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.72 38.72 19.24 23.16 30.11 32.79
Gas phase thermo for O[CH]OO from Thermo library: DFT_QCI_thermo +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 CH3O3X(264) CH3O3X(264) OO[CH](O)[Pt] 63.03
265.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.99 -18.79 12.57 14.70 17.74 18.66
Gas phase thermo for [C-]=[O+]C=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cds-CdsCsCs) + group(C2dc-O4dcH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR)
 C2HO2X(265) C2HO2X(265) O=CO[C]#[Pt] 57.03
266.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.07 40.75 19.51 27.20 35.98 39.52
Gas phase thermo for O=CO[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 C2H3O3X(266) C2H3O3X(266) O=CO[CH](O)[Pt] 75.04
267.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.32 38.04 19.86 28.90 33.81 35.46
Gas phase thermo for O=CO[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 C2H2O3X(267) C2H2O3X(267) O=CO[C](O)=[Pt] 74.04
268.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.01 48.79 19.30 25.18 33.46 37.31
Gas phase thermo for [O]C(O)C=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3)
 C2H3O3X(268) C2H3O3X(268) O=CC(O)[O][Pt] 75.04
269.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-183.04 43.63 23.42 32.00 38.78 40.50
Gas phase thermo for O=COC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*)
 C2H2O4X2(269) C2H2O4X2(269) O=CO[C](O)([Pt])[O][Pt] 90.03
270.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-173.06 54.38 22.52 29.84 39.57 43.67
Gas phase thermo for [O]C(O)C(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) +
group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3)
 C2H3O4X(270) C2H3O4X(270) O=C(O)C(O)[O][Pt] 91.04
271.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-195.19 46.47 24.15 33.63 41.89 44.80
Gas phase thermo for O=C(O)O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2OR)
 C2H3O4X(271) C2H3O4X(271) O=C(O)O[CH](O)[Pt] 91.04
272.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.53 53.27 23.15 29.86 40.88 45.94
Gas phase thermo for [O]C(O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3)
 C2H5O3X(272) C2H5O3X(272) OCC(O)[O][Pt] 77.06
273.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-143.20 43.64 25.26 35.70 42.98 47.22
Gas phase thermo for O[CH]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR)
 C2H5O3X(273) C2H5O3X(273) OCO[CH](O)[Pt] 77.06
274.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.92 36.53 18.78 25.56 32.88 35.22
Gas phase thermo for O=COC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
 C2H2O3X2(274) C2H2O3X2(274) O=CO[CH]([Pt])[O][Pt] 74.04
275.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-179.81 62.15 26.93 34.54 45.51 50.11
Gas phase thermo for [O]C(O)C(O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsOsOsH) + radical(CCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*CR3)
 C2H5O4X(275) C2H5O4X(275) OC(O)C(O)[O][Pt] 93.06
276.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-187.79 57.24 27.63 35.29 45.30 49.43
Gas phase thermo for O[CH]OC(O)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsOsH) + group(Cs-OsOsHH) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2OR)
 C2H5O4X(276) C2H5O4X(276) OC(O)O[CH](O)[Pt] 93.06
277.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-116.22 35.21 13.54 14.78 25.75 28.37
Gas phase thermo for [O]C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
radical(OCOJ) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*-C-O-*)
 CH2O3X2(277) CH2O3X2(277) OC([O][Pt])[O][Pt] 62.02
278.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.42 26.14 18.62 21.35 27.12 29.65
Gas phase thermo for [O]O[CH]O from Thermo library: DFT_QCI_thermo +
radical(ROOJ) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C*RO*)
 CH2O3X2(278) CH2O3X2(278) O[CH]([Pt])O[O][Pt] 62.02
279.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.46 30.14 19.38 25.83 35.25 39.20
Gas phase thermo for [CH2]C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ) + radical(CJCO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C*RO*)
 C2H4O2X2(279) C2H4O2X2(279) OC([CH2][Pt])[O][Pt] 60.05
280.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.04 26.82 20.48 27.58 35.49 39.35
Gas phase thermo for [CH2]O[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(R2C-*-R-C-*R2)
 C2H4O2X2(280) C2H4O2X2(280) O[CH]([Pt])O[CH2][Pt] 60.05
281.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.03 30.06 18.37 24.13 32.26 35.44
Gas phase thermo for [CH]C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C*RO*)
 C2H3O2X2(281) C2H3O2X2(281) OC([CH]=[Pt])[O][Pt] 59.04
282.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.26 31.95 17.68 21.54 27.74 29.73
Gas phase thermo for [C]C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(CsJ2_singlet-CsH) +
radical(CCOJ) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C*RO*)
 C2H2O2X2(282) C2H2O2X2(282) OC([C]#[Pt])[O][Pt] 58.04
283.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.89 -13.84 15.39 19.39 23.39 23.61
Gas phase thermo for [C-]=[O+][CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(C2dc-O4dcH) +
radical(Cs_P) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C*RC*)
 C2H2O2X2(283) C2H2O2X2(283) O[CH]([Pt])O[C]#[Pt] 58.04
284.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-152.32 39.52 24.15 30.65 39.81 43.79
Gas phase thermo for [O]C(O)[CH]O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + radical(CCOJ) + radical(CCsJOH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C*RO*)
 C2H4O3X2(284) C2H4O3X2(284) O[CH]([Pt])C(O)[O][Pt] 76.05
285.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.79 33.49 25.93 33.53 40.59 44.00
Gas phase thermo for O[CH]O[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCJO) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(R2C-*-R-C-*R2)
 C2H4O3X2(285) C2H4O3X2(285) O[CH]([Pt])O[CH](O)[Pt] 76.05
286.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.38 36.87 23.26 29.27 36.29 38.84
Gas phase thermo for [O]C(O)[C]O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + radical(CCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C*RO*)
 C2H3O3X2(286) C2H3O3X2(286) O[C](=[Pt])C(O)[O][Pt] 75.04
287.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.68 10.68 10.69 14.02 16.72 17.85
Gas phase thermo for CO2 from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C*O*)
 CO2X2(287) CO2X2(287) O=[C]([Pt])[O][Pt] 44.01
288.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.20 35.25 18.86 24.66 32.08 34.94
Gas phase thermo for [O]C(O)[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) +
radical(C=OCOJ) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C*RO*)
 C2H2O3X2(288) C2H2O3X2(288) O=[C]([Pt])C(O)[O][Pt] 74.04
289.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-148.37 27.34 21.00 28.01 34.61 37.41
Gas phase thermo for O=[C]O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCJO) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C*RC*)
 C2H2O3X2(289) C2H2O3X2(289) O=[C]([Pt])O[CH](O)[Pt] 74.04
290.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-236.15 39.72 22.96 31.22 41.97 45.92
Gas phase thermo for [O]C(O)C(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) +
group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C*RO*) WARNING(1 surface sites were
unaccounted for with adsorption corrections!The H298 is very likely
overestimated as a result!)
 C2H3O4X3(290) C2H3O4X3(290) OC([O][Pt])[C](O)([Pt])[O][Pt] 91.04
291.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-234.28 34.10 24.66 34.79 43.81 46.88
Gas phase thermo for O=C(O)O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(R2C-*-R-C-*R2) WARNING(1 surface
sites were unaccounted for with adsorption corrections!The H298 is very likely
overestimated as a result!)
 C2H3O4X3(291) C2H3O4X3(291) O[CH]([Pt])O[C](O)([Pt])[O][Pt] 91.04
292.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-173.10 34.13 19.70 26.60 35.77 39.59
Gas phase thermo for [O]C(O)C=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C*RO*) WARNING(1 surface sites were unaccounted for with
adsorption corrections!The H298 is very likely overestimated as a result!)
 C2H3O3X3(292) C2H3O3X3(292) OC([O][Pt])[CH]([Pt])[O][Pt] 75.04
293.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-178.16 28.37 20.02 28.35 37.91 41.60
Gas phase thermo for O=CO[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(R2C-*-R-C-*R2) WARNING(1 surface sites were unaccounted for with
adsorption corrections!The H298 is very likely overestimated as a result!)
 C2H3O3X3(293) C2H3O3X3(293) O[CH]([Pt])O[CH]([Pt])[O][Pt] 75.04
294.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.17 65.38 13.34 17.55 21.95 23.43
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + radical(OC=OOJ)
 CHO3(294) CHO3(294) [O]C(=O)O 61.02
295.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.77 43.68 22.26 26.91 28.51 29.81
Gas phase thermo for [O]OC(=O)O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(O2s-(Os-CdOd)H) +
group(Cds-OdOsOs) + radical(C(=O)OOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*OR)
 CHO4X(295) CHO4X(295) O=C(O)O[O][Pt] 77.02
296.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-141.42 74.49 19.57 27.98 38.59 42.57
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs)
 C2H4O3(296) C2H4O3(296) COC(=O)O 76.05
297.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-155.18 41.18 21.58 30.38 41.11 45.06
Gas phase thermo for COC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*)
 C2H4O3X(297) C2H4O3X(297) COC(=O)O.[Pt] 76.05
298.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.74 37.46 19.81 28.87 37.34 40.08
Gas phase thermo for [CH2]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(CsJOC(O)). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR)
 C2H3O3X(298) C2H3O3X(298) O=C(O)O[CH2][Pt] 75.04
299.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.08 39.91 19.36 26.88 33.50 35.12
Gas phase thermo for [CH]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 C2H2O3X(299) C2H2O3X(299) O=C(O)O[CH]=[Pt] 74.04
300.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.96 72.31 21.89 27.65 31.32 32.72
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(O2s-(Os-CdOd)H) + group(Cds-OdOsOs)
 CH2O4(300) CH2O4(300) O=C(O)OO 78.02
301.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.47 11.16 17.04 19.73 24.35 26.16
Gas phase thermo for [C-]=[O+]C(=O)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) + group(C2dc-O4dcH)
+ radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR)
 C2HO3X(301) C2HO3X(301) O=C(O)O[C]#[Pt] 73.03
302.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-144.43 43.06 23.30 29.44 33.27 34.74
Gas phase thermo for O=C(O)OO from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(O2s-(Os-CdOd)H) +
group(Cds-OdOsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2O)*)
 CH2O4X(302) CH2O4X(302) O=C(O)OO.[Pt] 78.02
303.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.44 43.76 24.50 35.33 39.72 40.73
Gas phase thermo for O=C(O)O[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR)
 C2H2O4X(303) C2H2O4X(303) O=C(O)O[C](O)=[Pt] 90.03
304.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-197.68 39.28 22.70 29.88 37.04 38.00
Gas phase thermo for [C-]=[O+]OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(O2s-(Cds-O2d)H) +
group(Cds-OdOsOs) + group(C2dc-O4dcH) + radical(Cs_P). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C#*OR)
 C2HO4X(304) C2HO4X(304) O=C(O)OO[C]#[Pt] 89.03
305.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.27 46.64 24.21 34.74 42.00 43.18
Gas phase thermo for [CH]OOC(=O)O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-
OsHHH) + group(Cds-OdOsOs) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR)
 C2H2O4X(305) C2H2O4X(305) O=C(O)OO[CH]=[Pt] 90.03
306.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-185.92 55.08 22.70 29.96 36.78 38.33
Gas phase thermo for O=COC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2O)*)
 C2H2O4X(306) C2H2O4X(306) O=COC(=O)O.[Pt] 90.03
307.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-239.16 47.97 28.05 38.43 44.69 45.78
Gas phase thermo for O=C(O)OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) +
group(Cds-OdOsOs) + group(Cds-OdOsOs). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2O-*)
 C2H2O5X2(307) C2H2O5X2(307) O=C(O)O[C](O)([Pt])[O][Pt] 106.03
308.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-224.57 88.67 25.90 34.63 40.65 41.62
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-
OdOsOs)
 C2H2O5(308) C2H2O5(308) O=C(O)OC(=O)O 106.03
309.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-155.63 50.49 29.35 43.19 48.23 48.79
Gas phase thermo for O=C(O)OO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 C2H2O5X(309) C2H2O5X(309) O=C(O)OO[C](O)=[Pt] 106.03
310.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-242.04 59.43 27.33 36.40 42.64 43.62
Gas phase thermo for O=C(O)OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) +
group(Cds-OdOsOs) + group(Cds-OdOsOs). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111((CR2O)*)
 C2H2O5X(310) C2H2O5X(310) O=C(O)OC(=O)O.[Pt] 106.03
311.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-186.78 80.52 24.70 36.43 44.79 48.18
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
 C2H4O4(311) C2H4O4(311) O=C(O)OCO 92.05
312.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-200.54 47.21 26.71 38.84 47.30 50.69
Gas phase thermo for O=C(O)OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR3OR)*)
 C2H4O4X(312) C2H4O4X(312) O=C(O)OCO.[Pt] 92.05
313.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-183.04 43.63 23.42 32.00 38.78 40.50
Gas phase thermo for O=COC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*)
 C2H2O4X2(313) C2H2O4X2(313) O=C(O)O[CH]([Pt])[O][Pt] 90.03
314.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-221.02 43.68 26.54 34.23 39.65 40.40
Gas phase thermo for [O]C(=O)OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) +
group(Cds-OdOsOs) + group(Cds-OdOsOs) + radical(OC=OOJ). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(O-*CR2)
 C2HO5X(314) C2HO5X(314) O=C(O)OC(=O)[O][Pt] 105.03
315.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-218.13 43.70 24.69 38.01 46.27 47.89
Gas phase thermo for O=[C]OOC(=O)O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) +
group(Cds-OdOsOs) + group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C-*RO)
 C2HO5X(315) C2HO5X(315) O=C(O)OO[C](=O)[Pt] 105.03
316.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-231.36 94.13 27.01 36.14 47.06 50.41
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsOsH) + group(Cds-OdOsOs)
 C2H4O5(316) C2H4O5(316) O=C(O)OC(O)O 108.05
317.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-245.12 60.82 29.03 38.56 49.54 52.94
Gas phase thermo for O=C(O)OC(O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-O2d)H)
+ group(Cs-OsOsOsH) + group(Cds-OdOsOs). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111((CR3OR)*)
 C2H4O5X(317) C2H4O5X(317) O=C(O)OC(O)O.[Pt] 108.05
318.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-220.88 59.89 24.69 32.12 45.18 48.39
Gas phase thermo for [O]C(O)OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-O2d)H)
+ group(Cs-OsOsOsH) + group(Cds-OdOsOs) + radical(OCOJ). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(O-*CR3)
 C2H3O5X(318) C2H3O5X(318) O=C(O)OC(O)[O][Pt] 107.04
319.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-196.38 53.20 29.00 41.49 50.39 52.86
Gas phase thermo for O=C(O)OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs) + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 C2H3O5X(319) C2H3O5X(319) O=C(O)OO[CH](O)[Pt] 107.04
320.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-253.92 88.96 28.89 44.24 53.63 55.10
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) +
group(Cds-OdOsOs) + group(Cds-OdOsOs)
 C2H2O6(320) C2H2O6(320) O=C(O)OOC(=O)O 122.03
321.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.71 35.64 14.78 18.96 25.22 28.38
Gas phase thermo for CH3OO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*OR)
 CO[O][Pt](321) CO[O][Pt](321) CO[O][Pt] 47.03
322.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.14 29.66 14.77 21.46 31.88 36.93
Gas phase thermo for CH3OCH2 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
 CO[CH2][Pt](322) CO[CH2][Pt](322) CO[CH2][Pt] 45.06
323.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.57 30.66 15.52 20.91 28.44 31.87
Gas phase thermo for [CH]OC from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 C2H4OX(323) C2H4OX(323) CO[CH]=[Pt] 44.05
324.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.83 -43.37 12.87 16.96 20.29 20.43
Gas phase thermo for [C-]=[O+]C from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-CsCsCsCs) + group(C2dc-O4dcH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR)
 CO[C]#[Pt](324) CO[C]#[Pt](324) CO[C]#[Pt] 43.04
325.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.09 34.89 20.47 28.95 34.58 37.54
Gas phase thermo for CO[C]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 C2H4O2X(325) C2H4O2X(325) CO[C](O)=[Pt] 60.05
326.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-156.01 33.80 21.72 31.77 42.62 46.73
Gas phase thermo for COC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*)
 C2H4O3X2(326) C2H4O3X2(326) CO[C](O)([Pt])[O][Pt] 76.05
327.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.18 28.31 17.53 25.68 36.98 41.44
Gas phase thermo for methyl_formate from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*)
 C2H4O2X2(327) C2H4O2X2(327) CO[CH]([Pt])[O][Pt] 60.05
328.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.92 63.86 15.73 22.01 33.57 39.31
Thermo library: DFT_QCI_thermo
 COC(328) COC(328) COC 46.07
329.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.09 31.61 16.84 24.27 36.88 43.02
Thermo library: surfaceThermoPt111
 COC.[Pt](329) COC.[Pt](329) COC.[Pt] 46.07
330.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.69 62.98 13.42 17.67 24.88 28.69
Thermo library: thermo_DFT_CCSDTF12_BAC
 COO(330) COO(330) COO 48.04
331.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.45 29.67 15.45 20.06 27.42 31.19
Gas phase thermo for CH3OOH from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*)
 COO.[Pt](331) COO.[Pt](331) COO.[Pt] 48.04
332.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.19 32.11 17.90 22.64 30.84 34.37
Gas phase thermo for [C-]=[O+]OC from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) +
group(C2dc-O4dcH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR)
 COO[C]#[Pt](332) COO[C]#[Pt](332) COO[C]#[Pt] 59.04
333.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.20 37.65 19.21 25.72 33.82 37.32
Gas phase thermo for [CH]OOC from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 C2H4O2X(333) C2H4O2X(333) COO[CH]=[Pt] 60.05
334.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.24 33.85 17.69 24.32 34.61 39.30
Thermo library: surfaceThermoPt111
 C2H4O2X(334) C2H4O2X(334) COC=O.[Pt] 60.05
335.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.33 42.75 24.88 34.79 41.66 44.32
Gas phase thermo for COO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR)
 C2H4O3X(335) C2H4O3X(335) COO[C](O)=[Pt] 76.05
336.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.44 71.66 20.68 30.05 39.64 45.00
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH)
 COCO(336) COCO(336) COCO 62.07
337.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-108.20 37.09 20.33 29.06 42.31 48.58
Thermo library: surfaceThermoPt111
 COCO.[Pt](337) COCO.[Pt](337) COCO.[Pt] 62.07
338.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.87 28.13 20.20 27.60 37.55 41.36
Gas phase thermo for COC([O])=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(OC=OOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR2)
 C2H3O3X(338) C2H3O3X(338) COC(=O)[O][Pt] 75.04
339.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.83 35.96 20.22 29.61 39.71 43.42
Gas phase thermo for COO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO)
 C2H3O3X(339) C2H3O3X(339) COO[C](=O)[Pt] 75.04
340.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.02 85.26 22.49 29.83 41.96 47.04
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH)
 COC(O)O(340) COC(O)O(340) COC(O)O 78.07
341.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.77 51.95 25.05 32.04 44.48 49.70
Gas phase thermo for COC(O)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*)
 C2H6O3X(341) C2H6O3X(341) COC(O)O.[Pt] 78.07
342.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.54 51.02 20.68 25.70 40.10 45.16
Gas phase thermo for COC([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + radical(OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3)
 C2H5O3X(342) C2H5O3X(342) COC(O)[O][Pt] 77.06
343.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.08 45.46 24.53 33.09 43.89 48.37
Gas phase thermo for COO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR)
 C2H5O3X(343) C2H5O3X(343) COO[CH](O)[Pt] 77.06
344.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.61 81.22 24.42 35.84 47.08 50.63
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs)
 C2H4O4(344) C2H4O4(344) COOC(=O)O 92.05
345.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.14 72.22 19.43 26.82 38.95 44.77
Thermo library: DFT_QCI_thermo
 COOC(345) COOC(345) COOC 62.07
346.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-49.79 26.64 14.92 22.29 33.37 38.53
Thermo library: surfaceThermoPt111
 CC[O][Pt](346) CC[O][Pt](346) CC[O][Pt] 45.06
347.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.80 24.61 12.66 17.40 23.68 26.92
Gas phase thermo for [CH2]OO from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CsJOOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 OO[CH2][Pt](347) OO[CH2][Pt](347) OO[CH2][Pt] 47.03
348.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.89 34.29 16.07 22.42 30.54 34.14
Gas phase thermo for OCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
 C2H3O2X(348) C2H3O2X(348) O=CC[O][Pt] 59.04
349.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.31 42.66 19.18 25.85 35.46 39.52
Gas phase thermo for [O]CC(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3)
 C2H3O3X(349) C2H3O3X(349) O=C(O)C[O][Pt] 75.04
350.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.89 35.64 21.39 29.70 37.93 42.80
Gas phase thermo for HOCH2CH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
 OCC[O][Pt](350) OCC[O][Pt](350) OCC[O][Pt] 61.06
351.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-96.61 36.74 22.03 28.93 37.54 41.97
Gas phase thermo for HOCH2OCH2 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
 C2H5O2X(351) C2H5O2X(351) OCO[CH2][Pt] 61.06
352.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.53 51.89 23.15 29.86 40.88 45.94
Gas phase thermo for [O]CC(O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3)
 C2H5O3X(352) C2H5O3X(352) OC(O)C[O][Pt] 77.06
353.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-143.03 49.19 22.23 29.30 40.24 44.80
Gas phase thermo for [CH2]OC(O)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR)
 C2H5O3X(353) C2H5O3X(353) OC(O)O[CH2][Pt] 77.06
354.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-176.30 44.91 22.35 32.49 42.98 46.13
Gas phase thermo for [O]COC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(OCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*CR3)
 C2H3O4X(354) C2H3O4X(354) O=C(O)OC[O][Pt] 91.04
355.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-150.29 42.75 23.43 35.49 45.88 48.92
Gas phase thermo for [CH2]OOC(=O)O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-
OsHHH) + group(Cds-OdOsOs) + radical(CsJOOC). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2OR)
 C2H3O4X(355) C2H3O4X(355) O=C(O)OO[CH2][Pt] 91.04
356.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.42 25.09 20.03 28.45 40.66 46.14
Thermo library: surfaceThermoPt111
 COC[O][Pt](356) COC[O][Pt](356) COC[O][Pt] 61.06
357.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.82 33.75 18.42 26.48 37.68 43.07
Gas phase thermo for [CH2]OOC from Thermo library: DFT_QCI_thermo +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 C2H5O2X(357) C2H5O2X(357) COO[CH2][Pt] 61.06
358.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.06 18.19 13.52 18.43 24.34 26.72
Thermo library: surfaceThermoPt111
 CH2O2X2(358) CH2O2X2(358) [Pt][O]C[O][Pt] 46.03
359.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.50 12.02 12.04 15.59 20.67 23.79
Gas phase thermo for [CH2]O[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(ROOJ) + radical(CsJOOH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C*RO*)
 CH2O2X2(359) CH2O2X2(359) [Pt][CH2]O[O][Pt] 46.03
360.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.71 19.48 14.59 20.33 30.29 34.69
Gas phase thermo for [CH2]C[O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CJCO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C*RO*)
 C2H4OX2(360) C2H4OX2(360) [Pt][CH2]C[O][Pt] 44.05
361.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.13 16.99 15.24 22.00 30.55 34.62
Gas phase thermo for [CH2]O[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOCH3) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(R2C-*-R-C-*R2)
 C2H4OX2(361) C2H4OX2(361) [Pt][CH2]O[CH2][Pt] 44.05
362.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.29 19.40 13.58 18.63 27.30 30.92
Gas phase thermo for [CH]C[O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C*RO*)
 C2H3OX2(362) C2H3OX2(362) [Pt][O]C[CH]=[Pt] 43.04
363.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
46.02 21.69 13.90 16.87 23.11 25.56
Gas phase thermo for [C]C[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C*RO*)
 C2H2OX2(363) C2H2OX2(363) [Pt][O]C[C]#[Pt] 42.04
364.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.40 -43.79 10.89 14.35 16.74 16.11
Gas phase thermo for [C-]=[O+][CH2] from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-CsCsCsCs) + group(C2dc-O4dcH) + radical(Cs_P) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C*RC*)
 C2H2OX2(364) C2H2OX2(364) [Pt][CH2]O[C]#[Pt] 42.04
365.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.04 29.26 20.37 25.98 35.19 39.63
Gas phase thermo for [O]C[CH]O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCsJOH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C*RO*)
 C2H4O2X2(365) C2H4O2X2(365) O[CH]([Pt])C[O][Pt] 60.05
366.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.09 26.61 19.48 24.58 31.67 34.66
Gas phase thermo for [O]C[C]O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C*RO*)
 C2H3O2X2(366) C2H3O2X2(366) O[C](=[Pt])C[O][Pt] 59.04
367.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.78 20.02 15.91 23.02 29.84 32.24
Gas phase thermo for [O]C[C]=O from Thermo library: DFT_QCI_thermo +
radical(C=OCOJ) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C*RO*)
 C2H2O2X2(367) C2H2O2X2(367) O=[C]([Pt])C[O][Pt] 58.04
368.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.17 20.31 17.09 23.60 28.92 30.90
Gas phase thermo for [CH2]O[C]=O from Thermo library: DFT_QCI_thermo +
radical(CsJOC(O)H) + radical((O)CJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C*RC*)
 C2H2O2X2(368) C2H2O2X2(368) O=[C]([Pt])O[CH2][Pt] 58.04
369.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-185.39 28.00 19.52 27.37 37.57 41.87
Gas phase thermo for [O]CC(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C*RO*) WARNING(1 surface sites were unaccounted for
with adsorption corrections!The H298 is very likely overestimated as a result!)
 C2H3O3X3(369) C2H3O3X3(369) O[C]([Pt])(C[O][Pt])[O][Pt] 75.04
370.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-185.83 25.08 20.32 30.03 39.27 42.16
Gas phase thermo for [CH2]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(CsJOC(O)). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(R2C-*-R-C-*R2) WARNING(1 surface sites were
unaccounted for with adsorption corrections!The H298 is very likely
overestimated as a result!)
 C2H3O3X3(370) C2H3O3X3(370) O[C]([Pt])([O][Pt])O[CH2][Pt] 75.04
371.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.98 19.62 16.43 23.92 32.72 36.47
Gas phase thermo for OCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C*RO*)
WARNING(1 surface sites were unaccounted for with adsorption corrections!The
H298 is very likely overestimated as a result!)
 C2H3O2X3(371) C2H3O2X3(371) [Pt][O]C[CH]([Pt])[O][Pt] 59.04
372.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.27 20.09 16.91 24.46 33.97 37.22
Gas phase thermo for CH2OCHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(R2C-*-R-C-*R2)
WARNING(1 surface sites were unaccounted for with adsorption corrections!The
H298 is very likely overestimated as a result!)
 C2H3O2X3(372) C2H3O2X3(372) [Pt][CH2]O[CH]([Pt])[O][Pt] 59.04
373.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.07 67.24 17.26 21.29 25.32 27.48
Thermo library: DFT_QCI_thermo
 CH2O3(373) CH2O3(373) O=COO 62.02
374.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.54 38.00 18.67 23.10 27.26 29.50
Gas phase thermo for OCHOOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2O)*)
 CH2O3X(374) CH2O3X(374) O=COO.[Pt] 62.02
375.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-141.56 33.56 17.99 23.51 31.03 32.80
Gas phase thermo for [C-]=[O+]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) +
group(C2dc-O4dcH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR)
 C2HO3X(375) C2HO3X(375) O=COO[C]#[Pt] 73.03
376.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.33 77.23 16.66 21.77 28.88 31.07
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-
OdOsH) + group(Cds-OdOsH)
 C2H2O3(376) C2H2O3(376) O=COC=O 74.04
377.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.15 40.92 19.58 28.31 36.09 37.90
Gas phase thermo for [CH]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 C2H2O3X(377) C2H2O3X(377) O=COO[CH]=[Pt] 74.04
378.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.80 47.98 18.04 23.57 30.84 33.06
Gas phase thermo for O=COC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2O)*)
 C2H2O3X(378) C2H2O3X(378) O=COC=O.[Pt] 74.04
379.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.51 44.76 24.71 36.76 42.31 43.51
Gas phase thermo for O=COO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR)
 C2H2O4X(379) C2H2O4X(379) O=COO[C](O)=[Pt] 90.03
380.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-144.42 41.49 22.08 32.41 41.38 45.41
Gas phase thermo for O=COCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*)
 C2H4O3X(380) C2H4O3X(380) O=COCO.[Pt] 76.05
381.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.90 37.96 21.86 27.89 33.60 35.17
Gas phase thermo for [O]C(=O)OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical(OC=OOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR2)
 C2HO4X(381) C2HO4X(381) O=COC(=O)[O][Pt] 89.03
382.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-162.01 37.98 20.06 31.57 40.36 42.61
Gas phase thermo for O=[C]OOC=O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*RO)
 C2HO4X(382) C2HO4X(382) O=COO[C](=O)[Pt] 89.03
383.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-189.00 55.10 24.44 32.03 43.65 47.65
Gas phase thermo for O=COC(O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*)
 C2H4O4X(383) C2H4O4X(383) O=COC(O)O.[Pt] 92.05
384.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.76 54.17 19.59 26.12 38.92 43.31
Gas phase thermo for [O]C(O)OC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cds-OdOsH) + radical(OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3)
 C2H3O4X(384) C2H3O4X(384) O=COC(O)[O][Pt] 91.04
385.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-140.26 47.48 24.36 35.06 44.48 47.58
Gas phase thermo for O=COO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR)
 C2H3O4X(385) C2H3O4X(385) O=COO[CH](O)[Pt] 91.04
386.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-197.80 83.23 24.25 37.80 47.72 49.82
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-
OdOsH)
 C2H2O5(386) C2H2O5(386) O=COOC(=O)O 106.03
387.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.49 75.50 19.79 29.40 41.18 45.35
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH)
 C2H4O3(387) C2H4O3(387) COOC=O 76.05
388.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.18 39.18 17.71 26.06 37.09 40.85
Gas phase thermo for [O]COC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3)
 C2H3O3X(388) C2H3O3X(388) O=COC[O][Pt] 75.04
389.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.17 37.02 18.79 29.06 39.97 43.64
Gas phase thermo for [CH2]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 C2H3O3X(389) C2H3O3X(389) O=COO[CH2][Pt] 75.04

Reactions (902)

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Reaction List:

IndexReactionFamily
7. OCX(13) ⇔ vacantX(3) + CO(14) Surface/CPOX_Pt/Deutschmann2006_adjusted
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.7+2.1+5.1+6.6
SurfaceArrhenius(A=(1e+11,'1/s'), n=0, Ea=(169500,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 40.62
S298 (cal/mol*K) = 39.84
G298 (kcal/mol) = 28.75
! Library reaction: Surface/CPOX_Pt/Deutschmann2006_adjusted ! Flux pairs: OCX(13), vacantX(3); OCX(13), CO(14); OCX(13)<=>vacantX(3)+CO(14) 1.000000e+11 0.000 40.511
19. H2(4) + [CH2](18) ⇔ CH4(1) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.5
Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;H2] Euclidian distance = 1.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -120.36
S298 (cal/mol*K) = -31.96
G298 (kcal/mol) = -110.83
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: [CH2](18), CH4(1); H2(4), CH4(1); ! Estimated using template [carbene;R_H] for rate rule [carbene;H2] ! Euclidian distance = 1.0 ! family: 1,2_Insertion_carbene H2(4)+[CH2](18)<=>CH4(1) 7.188190e+10 0.444 -1.216
20. [H](20) + [CH3](19) ⇔ CH4(1) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.3
Arrhenius(A=(1.93e+14,'cm^3/(mol*s)'), n=0, Ea=(1.12968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 57 H + CH3 <=> CH4 in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O] family: R_Recombination""")
H298 (kcal/mol) = -105.07
S298 (cal/mol*K) = -29.43
G298 (kcal/mol) = -96.30
! Template reaction: R_Recombination ! Flux pairs: [CH3](19), CH4(1); [H](20), CH4(1); ! Matched reaction 57 H + CH3 <=> CH4 in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O] ! family: R_Recombination [H](20)+[CH3](19)<=>CH4(1) 1.930000e+14 0.000 0.270
21. O2(2) + CH4(1) ⇔ [O]O(21) + [CH3](19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.5-4.6-0.0+2.3
Arrhenius(A=(203000,'cm^3/(mol*s)'), n=2.745, Ea=(55338.9,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 190 CH4b + O2 <=> CH3_p1 + HO2 in H_Abstraction/training This reaction matched rate rule [C_methane;O2b] family: H_Abstraction Ea raised from 216.4 to 231.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.82
S298 (cal/mol*K) = 7.66
G298 (kcal/mol) = 53.53
! Template reaction: H_Abstraction ! Flux pairs: O2(2), [O]O(21); CH4(1), [CH3](19); ! Matched reaction 190 CH4b + O2 <=> CH3_p1 + HO2 in H_Abstraction/training ! This reaction matched rate rule [C_methane;O2b] ! family: H_Abstraction ! Ea raised from 216.4 to 231.5 kJ/mol to match endothermicity of reaction. O2(2)+CH4(1)<=>[O]O(21)+[CH3](19) 2.030000e+05 2.745 55.339
23. O2X2(23) ⇔ OX(6) + OX(6) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -38.37
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = -37.36
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: O2X2(23), OX(6); O2X2(23), OX(6); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation O2X2(23)<=>OX(6)+OX(6) 4.220000e+12 0.000 24.857
24. vacantX(3) + O2X(24) ⇔ OX(6) + OX(6) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -73.13
S298 (cal/mol*K) = -13.39
G298 (kcal/mol) = -69.14
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: O2X(24), OX(6); O2X(24), OX(6); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW vacantX(3)+O2X(24)<=>OX(6)+OX(6) 3.282000e+20 0.000 57.651
28. vacantX(3) + [CH3](19) ⇔ CH3X(7) Surface_Adsorption_Single
T/[K] 500100015002000
Sticking Coefficient +0.85+0.85+0.85+0.85
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [CH2-H;VacantSite] Euclidian distance = 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -46.45
S298 (cal/mol*K) = -37.32
G298 (kcal/mol) = -35.33
! Template reaction: Surface_Adsorption_Single ! Flux pairs: [CH3](19), CH3X(7); vacantX(3), CH3X(7); ! Estimated using template [Adsorbate;VacantSite] for rate rule [CH2-H;VacantSite] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Single vacantX(3)+[CH3](19)<=>CH3X(7) 8.500e-01 0.000 0.000 STICK
32. vacantX(3) + vacantX(3) + CC(26) ⇔ CH3X(7) + CH3X(7) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -2.45
S298 (cal/mol*K) = -36.53
G298 (kcal/mol) = 8.44
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CC(26), CH3X(7); vacantX(3), CH3X(7); vacantX(3), CH3X(7); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+CC(26)<=>CH3X(7)+CH3X(7) 1.500e-02 0.000 1.195 STICK
33. vacantX(3) + CC.[Pt](27) ⇔ CH3X(7) + CH3X(7) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+10.4+12.8+14.0
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(138.749,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 4.10
S298 (cal/mol*K) = -8.58
G298 (kcal/mol) = 6.66
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CC.[Pt](27), CH3X(7); CC.[Pt](27), CH3X(7); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW vacantX(3)+CC.[Pt](27)<=>CH3X(7)+CH3X(7) 4.180000e+21 0.000 33.162
34. vacantX(3) + [H](20) ⇔ HX(5) Surface_Adsorption_Single
T/[K] 500100015002000
Sticking Coefficient +0.85+0.85+0.85+0.85
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [H;VacantSite] Euclidian distance = 1.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -58.48
S298 (cal/mol*K) = -26.43
G298 (kcal/mol) = -50.61
! Template reaction: Surface_Adsorption_Single ! Flux pairs: [H](20), HX(5); vacantX(3), HX(5); ! Estimated using template [Adsorbate;VacantSite] for rate rule [H;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Single vacantX(3)+[H](20)<=>HX(5) 8.500e-01 0.000 0.000 STICK
37. vacantX(3) + vacantX(3) + CH2O(29) ⇔ OX(6) + CH2X(16) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.005, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -5.52
S298 (cal/mol*K) = -44.10
G298 (kcal/mol) = 7.62
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: CH2O(29), CH2X(16); vacantX(3), OX(6); vacantX(3), OX(6); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double vacantX(3)+vacantX(3)+CH2O(29)<=>OX(6)+CH2X(16) 5.000e-03 0.000 10.000 STICK
40. CH2X(16) + C.[Pt](22) ⇔ HX(5) + C[CH2][Pt](32) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+11.6+13.9+15.1
SurfaceArrhenius(A=(1.18192e+15,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -5.20
S298 (cal/mol*K) = -25.72
G298 (kcal/mol) = 2.47
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C.[Pt](22), C[CH2][Pt](32); CH2X(16), HX(5); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH2X(16)+C.[Pt](22)<=>HX(5)+C[CH2][Pt](32) 1.181920e+19 0.996 29.506
42. vacantX(3) + C[CH2][Pt](32) ⇔ CH2X(16) + CH3X(7) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+9.8+12.4+13.7
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(150.459,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 7.99
S298 (cal/mol*K) = 0.41
G298 (kcal/mol) = 7.86
! Template reaction: Surface_Dissociation ! Flux pairs: C[CH2][Pt](32), CH3X(7); C[CH2][Pt](32), CH2X(16); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C[CH2][Pt](32)<=>CH2X(16)+CH3X(7) 4.180000e+21 0.000 35.960
45. vacantX(3) + vacantX(3) + C2H4(33) ⇔ CH2X(16) + CH2X(16) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -11.92
S298 (cal/mol*K) = -41.78
G298 (kcal/mol) = 0.54
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: C2H4(33), CH2X(16); vacantX(3), CH2X(16); vacantX(3), CH2X(16); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double vacantX(3)+vacantX(3)+C2H4(33)<=>CH2X(16)+CH2X(16) 1.000e-02 0.000 10.000 STICK
46. CH2X(16) + CH2X(16) ⇔ C2H4X2(34) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.6+16.0
SurfaceArrhenius(A=(9.89e+23,'cm^2/(mol*s)'), n=0, Ea=(154,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 5 CH2X_3 + CH2X_4 <=> H2CCH2_2X in Surface_Bidentate_Dissociation/training This reaction matched rate rule [Combined] family: Surface_Bidentate_Dissociation metal: None""")
H298 (kcal/mol) = -16.13
S298 (cal/mol*K) = -0.42
G298 (kcal/mol) = -16.01
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CH2X(16), C2H4X2(34); CH2X(16), C2H4X2(34); ! Matched reaction 5 CH2X_3 + CH2X_4 <=> H2CCH2_2X in Surface_Bidentate_Dissociation/training ! This reaction matched rate rule [Combined] ! family: Surface_Bidentate_Dissociation ! metal: None CH2X(16)+CH2X(16)<=>C2H4X2(34) 9.890000e+23 0.000 36.807
47. vacantX(3) + C2H4X(35) ⇔ CH2X(16) + CH2X(16) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -0.89
S298 (cal/mol*K) = -15.81
G298 (kcal/mol) = 3.82
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: C2H4X(35), CH2X(16); C2H4X(35), CH2X(16); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW vacantX(3)+C2H4X(35)<=>CH2X(16)+CH2X(16) 3.282000e+20 0.000 57.651
51. CHX(17) + C.[Pt](22) ⇔ HX(5) + C2H4X(38) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+11.6+13.9+15.1
SurfaceArrhenius(A=(1.18192e+15,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 10.07
S298 (cal/mol*K) = -27.53
G298 (kcal/mol) = 18.28
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C.[Pt](22), C2H4X(38); CHX(17), HX(5); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CHX(17)+C.[Pt](22)<=>HX(5)+C2H4X(38) 1.181920e+19 0.996 29.506
53. vacantX(3) + C2H4X(38) ⇔ CHX(17) + CH3X(7) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+12.2+14.0+14.9
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(104.453,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -7.29
S298 (cal/mol*K) = 2.23
G298 (kcal/mol) = -7.95
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4X(38), CH3X(7); C2H4X(38), CHX(17); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H4X(38)<=>CHX(17)+CH3X(7) 4.180000e+21 0.000 24.965
56. C2H3X2(39) ⇔ CHX(17) + CH2X(16) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.1+8.6+9.8
SurfaceArrhenius(A=(2.74e+13,'1/s'), n=0, Ea=(140,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 4 HCCH2_2X <=> CHX_3 + CH2X_4 in Surface_Bidentate_Dissociation/training This reaction matched rate rule [Combined] family: Surface_Bidentate_Dissociation metal: None""")
H298 (kcal/mol) = -0.51
S298 (cal/mol*K) = 2.00
G298 (kcal/mol) = -1.10
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H3X2(39), CHX(17); C2H3X2(39), CH2X(16); ! Matched reaction 4 HCCH2_2X <=> CHX_3 + CH2X_4 in Surface_Bidentate_Dissociation/training ! This reaction matched rate rule [Combined] ! family: Surface_Bidentate_Dissociation ! metal: None C2H3X2(39)<=>CHX(17)+CH2X(16) 2.740000e+13 0.000 33.461
57. vacantX(3) + C2H3X(40) ⇔ CHX(17) + CH2X(16) Surface_Dissociation_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+13.0+14.5+15.3
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(89.267,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C=C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double""")
H298 (kcal/mol) = -12.33
S298 (cal/mol*K) = -5.00
G298 (kcal/mol) = -10.84
! Template reaction: Surface_Dissociation_Double ! Flux pairs: C2H3X(40), CH2X(16); C2H3X(40), CHX(17); ! Exact match found for rate rule [C=C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double vacantX(3)+C2H3X(40)<=>CHX(17)+CH2X(16) 4.180000e+21 0.000 21.335
59. C2H2X2(41) ⇔ CHX(17) + CHX(17) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+8.2+9.8+10.5
SurfaceArrhenius(A=(7.93e+12,'1/s'), n=0, Ea=(90,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 3 HCCH_2X <=> CHX_3 + CHX_4 in Surface_Bidentate_Dissociation/training This reaction matched rate rule [Combined] family: Surface_Bidentate_Dissociation metal: None""")
H298 (kcal/mol) = -12.76
S298 (cal/mol*K) = -0.68
G298 (kcal/mol) = -12.55
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H2X2(41), CHX(17); C2H2X2(41), CHX(17); ! Matched reaction 3 HCCH_2X <=> CHX_3 + CHX_4 in Surface_Bidentate_Dissociation/training ! This reaction matched rate rule [Combined] ! family: Surface_Bidentate_Dissociation ! metal: None C2H2X2(41)<=>CHX(17)+CHX(17) 7.930000e+12 0.000 21.511
60. vacantX(3) + [OH](42) ⇔ HOX(8) Surface_Adsorption_Single
T/[K] 500100015002000
Sticking Coefficient +0.85+0.85+0.85+0.85
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [O-H;VacantSite] Euclidian distance = 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -44.80
S298 (cal/mol*K) = -26.92
G298 (kcal/mol) = -36.78
! Template reaction: Surface_Adsorption_Single ! Flux pairs: [OH](42), HOX(8); vacantX(3), HOX(8); ! Estimated using template [Adsorbate;VacantSite] for rate rule [O-H;VacantSite] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Single vacantX(3)+[OH](42)<=>HOX(8) 8.500e-01 0.000 0.000 STICK
61. vacantX(3) + O[O][Pt](43) ⇔ OX(6) + HOX(8) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.8+11.9+13.4
SurfaceArrhenius(A=(1.17858e+18,'m^2/(mol*s)'), n=0, Ea=(178.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -38.82
S298 (cal/mol*K) = -6.05
G298 (kcal/mol) = -37.02
! Template reaction: Surface_Dissociation ! Flux pairs: O[O][Pt](43), HOX(8); O[O][Pt](43), OX(6); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+O[O][Pt](43)<=>OX(6)+HOX(8) 1.178581e+22 0.000 42.547
72. vacantX(3) + vacantX(3) + OO(48) ⇔ HOX(8) + HOX(8) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -39.30
S298 (cal/mol*K) = -21.86
G298 (kcal/mol) = -32.79
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OO(48), HOX(8); vacantX(3), HOX(8); vacantX(3), HOX(8); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+OO(48)<=>HOX(8)+HOX(8) 1.500e-02 0.000 1.195 STICK
74. CX(15) + C.[Pt](22) ⇔ HX(5) + C[C]#[Pt](50) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+11.6+13.9+15.1
SurfaceArrhenius(A=(1.18192e+15,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.45
S298 (cal/mol*K) = -19.24
G298 (kcal/mol) = -14.72
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C.[Pt](22), C[C]#[Pt](50); CX(15), HX(5); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CX(15)+C.[Pt](22)<=>HX(5)+C[C]#[Pt](50) 1.181920e+19 0.996 29.506
75. vacantX(3) + C[C]#[Pt](50) ⇔ CX(15) + CH3X(7) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+7.4+10.8+12.5
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(196.399,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 23.24
S298 (cal/mol*K) = -6.07
G298 (kcal/mol) = 25.05
! Template reaction: Surface_Dissociation ! Flux pairs: C[C]#[Pt](50), CH3X(7); C[C]#[Pt](50), CX(15); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C[C]#[Pt](50)<=>CX(15)+CH3X(7) 4.180000e+21 0.000 46.940
76. C2H2X2(51) ⇔ CX(15) + CH2X(16) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = 17.80
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = 18.00
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H2X2(51), CX(15); C2H2X2(51), CH2X(16); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2H2X2(51)<=>CX(15)+CH2X(16) 4.220000e+12 0.000 24.857
77. vacantX(3) + C2H2X(52) ⇔ CX(15) + CH2X(16) Surface_Dissociation_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.5+13.0+14.6+15.3
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(87.752,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C=C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double""")
H298 (kcal/mol) = -12.83
S298 (cal/mol*K) = -4.90
G298 (kcal/mol) = -11.37
! Template reaction: Surface_Dissociation_Double ! Flux pairs: C2H2X(52), CH2X(16); C2H2X(52), CX(15); ! Exact match found for rate rule [C=C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double vacantX(3)+C2H2X(52)<=>CX(15)+CH2X(16) 4.180000e+21 0.000 20.973
78. C2HX2(53) ⇔ CX(15) + CHX(17) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+8.5+9.8+10.5
SurfaceArrhenius(A=(1.3e+12,'1/s'), n=0.126, Ea=(77,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 2 CCH_2X <=> CX_3 + CHX_4 in Surface_Bidentate_Dissociation/training This reaction matched rate rule [Combined] family: Surface_Bidentate_Dissociation metal: None""")
H298 (kcal/mol) = -21.95
S298 (cal/mol*K) = -3.04
G298 (kcal/mol) = -21.04
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2HX2(53), CX(15); C2HX2(53), CHX(17); ! Matched reaction 2 CCH_2X <=> CX_3 + CHX_4 in Surface_Bidentate_Dissociation/training ! This reaction matched rate rule [Combined] ! family: Surface_Bidentate_Dissociation ! metal: None C2HX2(53)<=>CX(15)+CHX(17) 1.300000e+12 0.126 18.403
80. C2X2(55) ⇔ CX(15) + CX(15) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 1 CC_2X <=> CX_3 + CX_4 in Surface_Bidentate_Dissociation/training This reaction matched rate rule [Combined] family: Surface_Bidentate_Dissociation metal: None""")
H298 (kcal/mol) = -22.94
S298 (cal/mol*K) = -3.87
G298 (kcal/mol) = -21.78
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2X2(55), CX(15); C2X2(55), CX(15); ! Matched reaction 1 CC_2X <=> CX_3 + CX_4 in Surface_Bidentate_Dissociation/training ! This reaction matched rate rule [Combined] ! family: Surface_Bidentate_Dissociation ! metal: None C2X2(55)<=>CX(15)+CX(15) 4.220000e+12 0.000 24.857
84. O[O][Pt](43) + CHX(17) ⇔ OX(6) + CH2OX(47) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -48.42
S298 (cal/mol*K) = -6.13
G298 (kcal/mol) = -46.59
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(17), CH2OX(47); O[O][Pt](43), OX(6); ! Estimated using template [C#*;Donating] for rate rule [C#*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction O[O][Pt](43)+CHX(17)<=>OX(6)+CH2OX(47) 4.400000e+22 0.101 10.134
91. CH2OX(47) + C.[Pt](22) ⇔ HX(5) + C[CH](O)[Pt](59) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+11.6+13.9+15.1
SurfaceArrhenius(A=(1.18192e+15,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.01
S298 (cal/mol*K) = -26.73
G298 (kcal/mol) = 4.95
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(47), C[CH](O)[Pt](59); C.[Pt](22), HX(5); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH2OX(47)+C.[Pt](22)<=>HX(5)+C[CH](O)[Pt](59) 1.181920e+19 0.996 29.506
95. vacantX(3) + C[CH](O)[Pt](59) ⇔ CH2OX(47) + CH3X(7) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+10.1+12.6+13.9
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(143.87,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 5.80
S298 (cal/mol*K) = 1.42
G298 (kcal/mol) = 5.38
! Template reaction: Surface_Dissociation ! Flux pairs: C[CH](O)[Pt](59), CH3X(7); C[CH](O)[Pt](59), CH2OX(47); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C[CH](O)[Pt](59)<=>CH2OX(47)+CH3X(7) 4.180000e+21 0.000 34.386
103. vacantX(3) + vacantX(3) + C2H4O(60) ⇔ CH2X(16) + CH2OX(47) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -21.03
S298 (cal/mol*K) = -37.23
G298 (kcal/mol) = -9.93
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: C2H4O(60), CH2OX(47); vacantX(3), CH2X(16); vacantX(3), CH2X(16); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double vacantX(3)+vacantX(3)+C2H4O(60)<=>CH2X(16)+CH2OX(47) 1.000e-02 0.000 10.000 STICK
104. C2H4OX2(61) ⇔ CH2X(16) + CH2OX(47) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = 8.63
S298 (cal/mol*K) = 8.74
G298 (kcal/mol) = 6.03
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H4OX2(61), CH2OX(47); C2H4OX2(61), CH2X(16); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2H4OX2(61)<=>CH2X(16)+CH2OX(47) 4.220000e+12 0.000 24.857
105. vacantX(3) + C2H4OX(62) ⇔ CH2X(16) + CH2OX(47) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -2.68
S298 (cal/mol*K) = -2.84
G298 (kcal/mol) = -1.84
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: C2H4OX(62), CH2OX(47); C2H4OX(62), CH2X(16); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW vacantX(3)+C2H4OX(62)<=>CH2X(16)+CH2OX(47) 3.282000e+20 0.000 57.651
109. C2H3OX2(63) ⇔ CHX(17) + CH2OX(47) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 11.02
G298 (kcal/mol) = -12.26
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H3OX2(63), CH2OX(47); C2H3OX2(63), CHX(17); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2H3OX2(63)<=>CHX(17)+CH2OX(47) 4.220000e+12 0.000 24.857
110. vacantX(3) + C2H3OX(64) ⇔ CHX(17) + CH2OX(47) Surface_Dissociation_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.4+14.0+15.2+15.8
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(68.656,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C=C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double""")
H298 (kcal/mol) = -19.17
S298 (cal/mol*K) = 3.26
G298 (kcal/mol) = -20.14
! Template reaction: Surface_Dissociation_Double ! Flux pairs: C2H3OX(64), CH2OX(47); C2H3OX(64), CHX(17); ! Exact match found for rate rule [C=C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double vacantX(3)+C2H3OX(64)<=>CHX(17)+CH2OX(47) 4.180000e+21 0.000 16.409
112. OO.[Pt](65) + CHX(17) ⇔ HOX(8) + CH2OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [HO-OH;*#CH] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -34.03
S298 (cal/mol*K) = 5.78
G298 (kcal/mol) = -35.76
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHX(17), CH2OX(47); OO.[Pt](65), HOX(8); ! Estimated using template [O-R;*C] for rate rule [HO-OH;*#CH] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OO.[Pt](65)+CHX(17)<=>HOX(8)+CH2OX(47) 5.909598e+18 0.996 29.506
118. C2H2OX2(67) ⇔ CX(15) + CH2OX(47) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -8.49
S298 (cal/mol*K) = 6.93
G298 (kcal/mol) = -10.55
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H2OX2(67), CH2OX(47); C2H2OX2(67), CX(15); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2H2OX2(67)<=>CX(15)+CH2OX(47) 4.220000e+12 0.000 24.857
119. vacantX(3) + C2H2OX(68) ⇔ CX(15) + CH2OX(47) Surface_Dissociation_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+17.0+17.2+17.3
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(12.2478,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C=C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double""")
H298 (kcal/mol) = -37.89
S298 (cal/mol*K) = -2.51
G298 (kcal/mol) = -37.14
! Template reaction: Surface_Dissociation_Double ! Flux pairs: C2H2OX(68), CH2OX(47); C2H2OX(68), CX(15); ! Exact match found for rate rule [C=C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double vacantX(3)+C2H2OX(68)<=>CX(15)+CH2OX(47) 4.180000e+21 0.000 2.927
123. vacantX(3) + vacantX(3) + C2H4O2(69) ⇔ CH2OX(47) + CH2OX(47) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -33.32
S298 (cal/mol*K) = -29.42
G298 (kcal/mol) = -24.56
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: C2H4O2(69), CH2OX(47); vacantX(3), CH2OX(47); vacantX(3), CH2OX(47); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double vacantX(3)+vacantX(3)+C2H4O2(69)<=>CH2OX(47)+CH2OX(47) 1.000e-02 0.000 10.000 STICK
124. C2H4O2X2(70) ⇔ CH2OX(47) + CH2OX(47) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -3.67
S298 (cal/mol*K) = 16.55
G298 (kcal/mol) = -8.60
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H4O2X2(70), CH2OX(47); C2H4O2X2(70), CH2OX(47); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2H4O2X2(70)<=>CH2OX(47)+CH2OX(47) 4.220000e+12 0.000 24.857
125. vacantX(3) + C2H4O2X(71) ⇔ CH2OX(47) + CH2OX(47) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -14.98
S298 (cal/mol*K) = 4.97
G298 (kcal/mol) = -16.46
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: C2H4O2X(71), CH2OX(47); C2H4O2X(71), CH2OX(47); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW vacantX(3)+C2H4O2X(71)<=>CH2OX(47)+CH2OX(47) 3.282000e+20 0.000 57.651
128. O[O][Pt](43) + CX(15) ⇔ OX(6) + O[C]#[Pt](54) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -75.65
S298 (cal/mol*K) = -15.57
G298 (kcal/mol) = -71.01
! Template reaction: Surface_Abstraction ! Flux pairs: CX(15), O[C]#[Pt](54); O[O][Pt](43), OX(6); ! Estimated using template [C$*;Donating] for rate rule [C$*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction O[O][Pt](43)+CX(15)<=>OX(6)+O[C]#[Pt](54) 2.430000e+21 -0.312 28.418
132. O[C]#[Pt](54) + C.[Pt](22) ⇔ HX(5) + C2H4OX(75) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+11.6+13.9+15.1
SurfaceArrhenius(A=(1.18192e+15,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.28
S298 (cal/mol*K) = -17.19
G298 (kcal/mol) = 10.40
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: O[C]#[Pt](54), C2H4OX(75); C.[Pt](22), HX(5); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW O[C]#[Pt](54)+C.[Pt](22)<=>HX(5)+C2H4OX(75) 1.181920e+19 0.996 29.506
134. vacantX(3) + C2H4OX(75) ⇔ O[C]#[Pt](54) + CH3X(7) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+11.4+13.5+14.5
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(118.901,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -2.49
S298 (cal/mol*K) = -8.12
G298 (kcal/mol) = -0.07
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4OX(75), CH3X(7); C2H4OX(75), O[C]#[Pt](54); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H4OX(75)<=>O[C]#[Pt](54)+CH3X(7) 4.180000e+21 0.000 28.418
138. C2H3OX2(76) ⇔ O[C]#[Pt](54) + CH2X(16) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -3.24
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = -3.81
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H3OX2(76), O[C]#[Pt](54); C2H3OX2(76), CH2X(16); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2H3OX2(76)<=>O[C]#[Pt](54)+CH2X(16) 4.220000e+12 0.000 24.857
139. vacantX(3) + C2H3OX(77) ⇔ O[C]#[Pt](54) + CH2X(16) Surface_Dissociation_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.4+13.5+14.9+15.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(79.1272,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C=C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double""")
H298 (kcal/mol) = -15.69
S298 (cal/mol*K) = -11.37
G298 (kcal/mol) = -12.30
! Template reaction: Surface_Dissociation_Double ! Flux pairs: C2H3OX(77), CH2X(16); C2H3OX(77), O[C]#[Pt](54); ! Exact match found for rate rule [C=C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double vacantX(3)+C2H3OX(77)<=>O[C]#[Pt](54)+CH2X(16) 4.180000e+21 0.000 18.912
143. C2H2OX2(78) ⇔ CHX(17) + O[C]#[Pt](54) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -31.91
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = -31.62
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H2OX2(78), O[C]#[Pt](54); C2H2OX2(78), CHX(17); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2H2OX2(78)<=>CHX(17)+O[C]#[Pt](54) 4.220000e+12 0.000 24.857
144. OO.[Pt](65) + CX(15) ⇔ HOX(8) + O[C]#[Pt](54) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [HO-OH;*$C] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -61.27
S298 (cal/mol*K) = -3.66
G298 (kcal/mol) = -60.17
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CX(15), O[C]#[Pt](54); OO.[Pt](65), HOX(8); ! Estimated using template [O-R;*C] for rate rule [HO-OH;*$C] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OO.[Pt](65)+CX(15)<=>HOX(8)+O[C]#[Pt](54) 5.909598e+18 0.996 29.506
145. vacantX(3) + CH2O2X(79) ⇔ HOX(8) + O[C]#[Pt](54) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+17.0+17.9+18.3
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -34.50
S298 (cal/mol*K) = -0.59
G298 (kcal/mol) = -34.33
! Template reaction: Surface_Dissociation ! Flux pairs: CH2O2X(79), HOX(8); CH2O2X(79), O[C]#[Pt](54); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation vacantX(3)+CH2O2X(79)<=>HOX(8)+O[C]#[Pt](54) 2.920000e+24 -0.213 12.978
147. C2HOX2(80) ⇔ CX(15) + O[C]#[Pt](54) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -42.08
S298 (cal/mol*K) = -6.74
G298 (kcal/mol) = -40.08
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2HOX2(80), O[C]#[Pt](54); C2HOX2(80), CX(15); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2HOX2(80)<=>CX(15)+O[C]#[Pt](54) 4.220000e+12 0.000 24.857
149. CHX(17) + CH2O2X(79) ⇔ O[C]#[Pt](54) + CH2OX(47) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -44.10
S298 (cal/mol*K) = -0.66
G298 (kcal/mol) = -43.91
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(17), CH2OX(47); CH2O2X(79), O[C]#[Pt](54); ! Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHX(17)+CH2O2X(79)<=>O[C]#[Pt](54)+CH2OX(47) 8.800000e+22 0.101 10.134
152. C2H3O2X2(81) ⇔ O[C]#[Pt](54) + CH2OX(47) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -19.17
S298 (cal/mol*K) = 3.48
G298 (kcal/mol) = -20.21
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H3O2X2(81), O[C]#[Pt](54); C2H3O2X2(81), CH2OX(47); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2H3O2X2(81)<=>O[C]#[Pt](54)+CH2OX(47) 4.220000e+12 0.000 24.857
153. vacantX(3) + C2H3O2X(82) ⇔ O[C]#[Pt](54) + CH2OX(47) Surface_Dissociation_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.7+15.6+16.3+16.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(37.938,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C=C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double""")
H298 (kcal/mol) = -29.37
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = -28.09
! Template reaction: Surface_Dissociation_Double ! Flux pairs: C2H3O2X(82), CH2OX(47); C2H3O2X(82), O[C]#[Pt](54); ! Exact match found for rate rule [C=C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double vacantX(3)+C2H3O2X(82)<=>O[C]#[Pt](54)+CH2OX(47) 4.180000e+21 0.000 9.067
154. CX(15) + CH2O2X(79) ⇔ O[C]#[Pt](54) + O[C]#[Pt](54) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -71.34
S298 (cal/mol*K) = -10.11
G298 (kcal/mol) = -68.32
! Template reaction: Surface_Abstraction ! Flux pairs: CX(15), O[C]#[Pt](54); CH2O2X(79), O[C]#[Pt](54); ! Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(15)+CH2O2X(79)<=>O[C]#[Pt](54)+O[C]#[Pt](54) 4.860000e+21 -0.312 28.418
156. C2H2O2X2(83) ⇔ O[C]#[Pt](54) + O[C]#[Pt](54) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -57.99
S298 (cal/mol*K) = -3.01
G298 (kcal/mol) = -57.10
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H2O2X2(83), O[C]#[Pt](54); C2H2O2X2(83), O[C]#[Pt](54); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2H2O2X2(83)<=>O[C]#[Pt](54)+O[C]#[Pt](54) 4.220000e+12 0.000 24.857
161. OCX(13) + C.[Pt](22) ⇔ HX(5) + C2H3OX(85) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+11.6+13.9+15.1
SurfaceArrhenius(A=(1.18192e+15,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 11.92
S298 (cal/mol*K) = -15.40
G298 (kcal/mol) = 16.51
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCX(13), C2H3OX(85); C.[Pt](22), HX(5); ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW OCX(13)+C.[Pt](22)<=>HX(5)+C2H3OX(85) 1.181920e+19 0.996 29.506
163. vacantX(3) + C2H3OX(85) ⇔ OCX(13) + CH3X(7) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+12.5+14.2+15.0
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(98.875,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -9.14
S298 (cal/mol*K) = -9.91
G298 (kcal/mol) = -6.19
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3OX(85), CH3X(7); C2H3OX(85), OCX(13); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3OX(85)<=>OCX(13)+CH3X(7) 4.180000e+21 0.000 23.632
166. vacantX(3) + vacantX(3) + C2H2O(86) ⇔ OCX(13) + CH2X(16) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -55.08
S298 (cal/mol*K) = -44.99
G298 (kcal/mol) = -41.67
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: C2H2O(86), OCX(13); vacantX(3), CH2X(16); vacantX(3), CH2X(16); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double vacantX(3)+vacantX(3)+C2H2O(86)<=>OCX(13)+CH2X(16) 1.000e-02 0.000 10.000 STICK
167. C2H2OX2(87) ⇔ OCX(13) + CH2X(16) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -12.06
S298 (cal/mol*K) = 0.88
G298 (kcal/mol) = -12.32
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H2OX2(87), OCX(13); C2H2OX2(87), CH2X(16); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2H2OX2(87)<=>OCX(13)+CH2X(16) 4.220000e+12 0.000 24.857
168. vacantX(3) + C2H2OX(88) ⇔ OCX(13) + CH2X(16) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -23.62
S298 (cal/mol*K) = -12.71
G298 (kcal/mol) = -19.84
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: C2H2OX(88), OCX(13); C2H2OX(88), CH2X(16); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW vacantX(3)+C2H2OX(88)<=>OCX(13)+CH2X(16) 3.282000e+20 0.000 57.651
170. C2HOX2(89) ⇔ OCX(13) + CHX(17) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -20.53
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = -20.46
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2HOX2(89), OCX(13); C2HOX2(89), CHX(17); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2HOX2(89)<=>OCX(13)+CHX(17) 4.220000e+12 0.000 24.857
171. vacantX(3) + C2HOX(90) ⇔ OCX(13) + CHX(17) Surface_Dissociation_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C=C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double""")
H298 (kcal/mol) = -42.51
S298 (cal/mol*K) = -11.97
G298 (kcal/mol) = -38.94
! Template reaction: Surface_Dissociation_Double ! Flux pairs: C2HOX(90), OCX(13); C2HOX(90), CHX(17); ! Exact match found for rate rule [C=C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double vacantX(3)+C2HOX(90)<=>OCX(13)+CHX(17) 4.180000e+21 0.000 0.000
174. vacantX(3) + OO[C]#[Pt](91) ⇔ HOX(8) + OCX(13) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+10.1+12.6+13.9
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(143.158,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = -11.93
S298 (cal/mol*K) = 20.48
G298 (kcal/mol) = -18.04
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OO[C]#[Pt](91), HOX(8); OO[C]#[Pt](91), OCX(13); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta vacantX(3)+OO[C]#[Pt](91)<=>HOX(8)+OCX(13) 4.180000e+21 0.000 34.216
175. C2OX2(92) ⇔ CX(15) + OCX(13) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -16.61
S298 (cal/mol*K) = -3.88
G298 (kcal/mol) = -15.46
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2OX2(92), OCX(13); C2OX2(92), CX(15); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2OX2(92)<=>CX(15)+OCX(13) 4.220000e+12 0.000 24.857
176. vacantX(3) + C2OX(93) ⇔ CX(15) + OCX(13) Surface_Dissociation_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.1+13.4+14.8+15.5
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(81.4156,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C=C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double""")
H298 (kcal/mol) = -14.93
S298 (cal/mol*K) = -1.90
G298 (kcal/mol) = -14.37
! Template reaction: Surface_Dissociation_Double ! Flux pairs: C2OX(93), OCX(13); C2OX(93), CX(15); ! Exact match found for rate rule [C=C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double vacantX(3)+C2OX(93)<=>CX(15)+OCX(13) 4.180000e+21 0.000 19.459
180. CHX(17) + OO[C]#[Pt](91) ⇔ OCX(13) + CH2OX(47) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.3+16.1+16.5
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(44.6075,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C#*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -21.53
S298 (cal/mol*K) = 20.41
G298 (kcal/mol) = -27.62
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: OO[C]#[Pt](91), CH2OX(47); CHX(17), OCX(13); ! Estimated using template [Abstracting;Donating] for rate rule [C#*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta CHX(17)+OO[C]#[Pt](91)<=>OCX(13)+CH2OX(47) 4.180000e+21 0.000 10.661
181. vacantX(3) + vacantX(3) + C2H2O2(94) ⇔ OCX(13) + CH2OX(47) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -81.84
S298 (cal/mol*K) = -39.54
G298 (kcal/mol) = -70.06
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: C2H2O2(94), CH2OX(47); vacantX(3), OCX(13); vacantX(3), OCX(13); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double vacantX(3)+vacantX(3)+C2H2O2(94)<=>OCX(13)+CH2OX(47) 1.000e-02 0.000 10.000 STICK
182. C2H2O2X2(95) ⇔ OCX(13) + CH2OX(47) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -38.82
S298 (cal/mol*K) = 6.33
G298 (kcal/mol) = -40.71
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H2O2X2(95), OCX(13); C2H2O2X2(95), CH2OX(47); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2H2O2X2(95)<=>OCX(13)+CH2OX(47) 4.220000e+12 0.000 24.857
183. vacantX(3) + C2H2O2X(96) ⇔ OCX(13) + CH2OX(47) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -64.05
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -61.55
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: C2H2O2X(96), OCX(13); C2H2O2X(96), CH2OX(47); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW vacantX(3)+C2H2O2X(96)<=>OCX(13)+CH2OX(47) 3.282000e+20 0.000 57.651
186. CX(15) + OO[C]#[Pt](91) ⇔ OCX(13) + O[C]#[Pt](54) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C$*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -48.77
S298 (cal/mol*K) = 10.97
G298 (kcal/mol) = -52.03
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: OO[C]#[Pt](91), O[C]#[Pt](54); CX(15), OCX(13); ! Estimated using template [Abstracting;Donating] for rate rule [C$*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta CX(15)+OO[C]#[Pt](91)<=>OCX(13)+O[C]#[Pt](54) 4.180000e+21 0.000 0.000
187. C2HO2X2(97) ⇔ OCX(13) + O[C]#[Pt](54) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -36.27
S298 (cal/mol*K) = -1.11
G298 (kcal/mol) = -35.94
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2HO2X2(97), OCX(13); C2HO2X2(97), O[C]#[Pt](54); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2HO2X2(97)<=>OCX(13)+O[C]#[Pt](54) 4.220000e+12 0.000 24.857
188. vacantX(3) + C2HO2X(98) ⇔ OCX(13) + O[C]#[Pt](54) Surface_Dissociation_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C=C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double""")
H298 (kcal/mol) = -62.84
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -60.34
! Template reaction: Surface_Dissociation_Double ! Flux pairs: C2HO2X(98), OCX(13); C2HO2X(98), O[C]#[Pt](54); ! Exact match found for rate rule [C=C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double vacantX(3)+C2HO2X(98)<=>OCX(13)+O[C]#[Pt](54) 4.180000e+21 0.000 0.000
189. vacantX(3) + vacantX(3) + C2O2(99) ⇔ OCX(13) + OCX(13) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -152.18
S298 (cal/mol*K) = -75.90
G298 (kcal/mol) = -129.56
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: C2O2(99), OCX(13); vacantX(3), OCX(13); vacantX(3), OCX(13); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double vacantX(3)+vacantX(3)+C2O2(99)<=>OCX(13)+OCX(13) 1.000e-02 0.000 10.000 STICK
190. C2O2X2(100) ⇔ OCX(13) + OCX(13) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -55.01
S298 (cal/mol*K) = -0.35
G298 (kcal/mol) = -54.91
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2O2X2(100), OCX(13); C2O2X2(100), OCX(13); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2O2X2(100)<=>OCX(13)+OCX(13) 4.220000e+12 0.000 24.857
191. vacantX(3) + C2O2X(101) ⇔ OCX(13) + OCX(13) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -138.78
S298 (cal/mol*K) = -45.98
G298 (kcal/mol) = -125.08
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: C2O2X(101), OCX(13); C2O2X(101), OCX(13); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW vacantX(3)+C2O2X(101)<=>OCX(13)+OCX(13) 3.282000e+20 0.000 57.651
192. OX(6) + H2OX(9) ⇔ HX(5) + O[O][Pt](43) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.7+7.2+11.5+13.6
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(247.433,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 247.3 to 247.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.11
S298 (cal/mol*K) = 0.99
G298 (kcal/mol) = 58.82
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: H2OX(9), O[O][Pt](43); OX(6), HX(5); ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 247.3 to 247.4 kJ/mol to match endothermicity of reaction. OX(6)+H2OX(9)<=>HX(5)+O[O][Pt](43) 4.782614e+24 -0.188 59.138
196. H2OX(9) + O[C]#[Pt](54) ⇔ HX(5) + CH2O2X(79) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.5+5.8+10.0+12.1
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(229.27,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 54.80
S298 (cal/mol*K) = -4.47
G298 (kcal/mol) = 56.13
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: O[C]#[Pt](54), CH2O2X(79); H2OX(9), HX(5); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2OX(9)+O[C]#[Pt](54)<=>HX(5)+CH2O2X(79) 5.909598e+18 0.996 54.797
199. [H](20) + [OH](42) ⇔ H2O(10) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.2+8.2+8.2
Arrhenius(A=(1.62e+14,'cm^3/(mol*s)'), n=0, Ea=(0.6276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2100,'K'), comment="""Matched reaction 64 H + OH <=> H2O in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_2CNO->O] family: R_Recombination""")
H298 (kcal/mol) = -118.76
S298 (cal/mol*K) = -26.29
G298 (kcal/mol) = -110.93
! Template reaction: R_Recombination ! Flux pairs: [OH](42), H2O(10); [H](20), H2O(10); ! Matched reaction 64 H + OH <=> H2O in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_2CNO->O] ! family: R_Recombination [H](20)+[OH](42)<=>H2O(10) 1.620000e+14 0.000 0.150
200. O2(2) + H2O(10) ⇔ [OH](42) + [O]O(21) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.4-9.2-3.8-1.1
Arrhenius(A=(9.3e+12,'cm^3/(mol*s)'), n=0, Ea=(310.118,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Matched reaction 378 H2O + O2 <=> HO2_r12 + OH_p23 in H_Abstraction/training This reaction matched rate rule [O_pri;O2b] family: H_Abstraction""")
H298 (kcal/mol) = 69.51
S298 (cal/mol*K) = 4.53
G298 (kcal/mol) = 68.16
! Template reaction: H_Abstraction ! Flux pairs: O2(2), [O]O(21); H2O(10), [OH](42); ! Matched reaction 378 H2O + O2 <=> HO2_r12 + OH_p23 in H_Abstraction/training ! This reaction matched rate rule [O_pri;O2b] ! family: H_Abstraction O2(2)+H2O(10)<=>[OH](42)+[O]O(21) 9.300000e+12 0.000 74.120
201. [H](20) + [H](20) ⇔ H2(4) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+4.4+4.5+4.6
Arrhenius(A=(5.45e+10,'cm^3/(mol*s)'), n=0, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(278,'K'), Tmax=(372,'K'), comment="""Matched reaction 56 H + H <=> H2 in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_2CHNO->H] family: R_Recombination""")
H298 (kcal/mol) = -104.21
S298 (cal/mol*K) = -23.60
G298 (kcal/mol) = -97.17
! Template reaction: R_Recombination ! Flux pairs: [H](20), H2(4); [H](20), H2(4); ! Matched reaction 56 H + H <=> H2 in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_2CHNO->H] ! family: R_Recombination [H](20)+[H](20)<=>H2(4) 5.450000e+10 0.000 1.500
202. O2(2) + H2(4) ⇔ [H](20) + [O]O(21) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.3-3.9+0.2+2.3
Arrhenius(A=(2.9e+14,'cm^3/(mol*s)','*|/',5), n=0, Ea=(236.982,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(800,'K'), comment="""Matched reaction 305 H2 + O2 <=> HO2_r12 + H in H_Abstraction/training This reaction matched rate rule [H2;O2b] family: H_Abstraction""")
H298 (kcal/mol) = 54.95
S298 (cal/mol*K) = 1.84
G298 (kcal/mol) = 54.40
! Template reaction: H_Abstraction ! Flux pairs: O2(2), [O]O(21); H2(4), [H](20); ! Matched reaction 305 H2 + O2 <=> HO2_r12 + H in H_Abstraction/training ! This reaction matched rate rule [H2;O2b] ! family: H_Abstraction O2(2)+H2(4)<=>[H](20)+[O]O(21) 2.900000e+14 0.000 56.640
204. CO2(11) + CH4(1) ⇔ C2H4O2(102) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.6-15.0-8.2-4.6
Arrhenius(A=(3.19262e-07,'m^3/(mol*s)'), n=3.39053, Ea=(356.925,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_5CbCdCsHN->Cs_N-4CbCdCsHN->Cs',), comment="""Estimated from node Root_5CbCdCsHN->Cs_N-4CbCdCsHN->Cs Multiplied by reaction path degeneracy 8.0""")
H298 (kcal/mol) = 26.14
S298 (cal/mol*K) = -26.54
G298 (kcal/mol) = 34.05
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CO2(11), C2H4O2(102); CH4(1), C2H4O2(102); ! Estimated from node Root_5CbCdCsHN->Cs_N-4CbCdCsHN->Cs ! Multiplied by reaction path degeneracy 8.0 CO2(11)+CH4(1)<=>C2H4O2(102) 3.192624e-01 3.391 85.307
205. CO2(11) + CH4(1) ⇔ C2H4O2(103) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.4-10.3-4.0-0.8
Arrhenius(A=(36240,'cm^3/(mol*s)'), n=2.83, Ea=(331.373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 1 CH4 + CO2 <=> C2H4O2 in 1,3_Insertion_CO2/training This reaction matched rate rule [Root_N-5CbCdCsHN->Cs_N-4CbCdCsHN->H] family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 8.48
S298 (cal/mol*K) = -27.31
G298 (kcal/mol) = 16.62
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CO2(11), C2H4O2(103); CH4(1), C2H4O2(103); ! Matched reaction 1 CH4 + CO2 <=> C2H4O2 in 1,3_Insertion_CO2/training ! This reaction matched rate rule [Root_N-5CbCdCsHN->Cs_N-4CbCdCsHN->H] ! family: 1,3_Insertion_CO2 CO2(11)+CH4(1)<=>C2H4O2(103) 3.624000e+04 2.830 79.200
206. CHO2(104) + [CH3](19) ⇔ CO2(11) + CH4(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.49e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C',), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C""")
H298 (kcal/mol) = -103.08
S298 (cal/mol*K) = -11.19
G298 (kcal/mol) = -99.75
! Template reaction: Disproportionation ! Flux pairs: [CH3](19), CH4(1); CHO2(104), CO2(11); ! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C CHO2(104)+[CH3](19)<=>CO2(11)+CH4(1) 8.490000e+13 0.000 0.000
207. CHO2(105) + [CH3](19) ⇔ CO2(11) + CH4(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.5+5.6+5.7
Arrhenius(A=(13564.2,'m^3/(mol*s)'), n=0.470009, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.1185860084328203, var=34.56885654617875, Tref=1000.0, N=33, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O',), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O""")
H298 (kcal/mol) = -116.52
S298 (cal/mol*K) = -12.09
G298 (kcal/mol) = -112.92
! Template reaction: Disproportionation ! Flux pairs: CHO2(105), CO2(11); [CH3](19), CH4(1); ! Estimated from node Root_Ext-1R!H-R_N-4R->O CHO2(105)+[CH3](19)<=>CO2(11)+CH4(1) 1.356420e+10 0.470 0.000
208. O2(2) + CO2(11) ⇔ CO4(106) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.0-13.6-6.0-2.1
Arrhenius(A=(347.737,'m^3/(mol*s)'), n=1.8997, Ea=(418.235,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_Cdd-O2d;O2b] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 413.6 to 418.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 98.86
S298 (cal/mol*K) = -24.92
G298 (kcal/mol) = 106.28
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(2), CO4(106); CO2(11), CO4(106); ! Estimated using template [Od_R;YJ] for rate rule [Od_Cdd-O2d;O2b] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Addition_MultipleBond ! Ea raised from 413.6 to 418.2 kJ/mol to match endothermicity of reaction. O2(2)+CO2(11)<=>CO4(106) 3.477367e+08 1.900 99.961
209. O2(2) + CO2(11) ⇔ CO4(107) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.1-10.5-4.7-1.8
Arrhenius(A=(0.000167406,'m^3/(mol*s)'), n=2.98833, Ea=(300.302,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O2b] for rate rule [CO2;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 298.1 to 300.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 71.24
S298 (cal/mol*K) = -27.51
G298 (kcal/mol) = 79.44
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(2), CO4(107); CO2(11), CO4(107); ! Estimated using template [Cd_R;O2b] for rate rule [CO2;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 298.1 to 300.3 kJ/mol to match endothermicity of reaction. O2(2)+CO2(11)<=>CO4(107) 1.674057e+02 2.988 71.774
211. [OH](42) + CHO2(104) ⇔ H2O(10) + CO2(11) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C',), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C""")
H298 (kcal/mol) = -116.78
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -114.38
! Template reaction: Disproportionation ! Flux pairs: [OH](42), H2O(10); CHO2(104), CO2(11); ! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C [OH](42)+CHO2(104)<=>H2O(10)+CO2(11) 2.410000e+13 0.000 0.000
212. [OH](42) + CHO2(105) ⇔ H2O(10) + CO2(11) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.5+5.6+5.7
Arrhenius(A=(9445.08,'m^3/(mol*s)'), n=0.508694, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.8021051701158732, var=30.01095873466917, Tref=1000.0, N=45, data_mean=0.0, correlation='Root_Ext-1R!H-R',), comment="""Estimated from node Root_Ext-1R!H-R""")
H298 (kcal/mol) = -130.22
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = -127.55
! Template reaction: Disproportionation ! Flux pairs: CHO2(105), CO2(11); [OH](42), H2O(10); ! Estimated from node Root_Ext-1R!H-R [OH](42)+CHO2(105)<=>H2O(10)+CO2(11) 9.445080e+09 0.509 0.000
214. [H](20) + CHO2(104) ⇔ H2(4) + CO2(11) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C',), comment="""Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C""")
H298 (kcal/mol) = -102.22
S298 (cal/mol*K) = -5.37
G298 (kcal/mol) = -100.62
! Template reaction: Disproportionation ! Flux pairs: [H](20), H2(4); CHO2(104), CO2(11); ! Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C [H](20)+CHO2(104)<=>H2(4)+CO2(11) 2.000000e+13 0.000 0.000
215. [H](20) + CHO2(105) ⇔ H2(4) + CO2(11) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.5+5.6+5.7
Arrhenius(A=(13564.2,'m^3/(mol*s)'), n=0.470009, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.1185860084328203, var=34.56885654617875, Tref=1000.0, N=33, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O',), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O""")
H298 (kcal/mol) = -115.66
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -113.80
! Template reaction: Disproportionation ! Flux pairs: CHO2(105), CO2(11); [H](20), H2(4); ! Estimated from node Root_Ext-1R!H-R_N-4R->O [H](20)+CHO2(105)<=>H2(4)+CO2(11) 1.356420e+10 0.470 0.000
216. C2O4(109) ⇔ CO2(11) + CO2(11) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+9.9+10.8+11.2
Arrhenius(A=(5.42238e+12,'s^-1'), n=-0.0448663, Ea=(52.0893,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 0 used for RJJ Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -140.09
S298 (cal/mol*K) = 19.90
G298 (kcal/mol) = -146.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(109), CO2(11); C2O4(109), CO2(11); ! From training reaction 0 used for RJJ ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(109)<=>CO2(11)+CO2(11) 5.422380e+12 -0.045 12.450
217. C2O4(110) ⇔ CO2(11) + CO2(11) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+9.9+10.8+11.2
Arrhenius(A=(5.42238e+12,'s^-1'), n=-0.0448663, Ea=(52.0893,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 0 used for RJJ Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -124.58
S298 (cal/mol*K) = 18.79
G298 (kcal/mol) = -130.17
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(110), CO2(11); C2O4(110), CO2(11); ! From training reaction 0 used for RJJ ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(110)<=>CO2(11)+CO2(11) 5.422380e+12 -0.045 12.450
218. C2O4(111) ⇔ CO2(11) + CO2(11) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+9.9+10.8+11.2
Arrhenius(A=(5.42238e+12,'s^-1'), n=-0.0448663, Ea=(52.0893,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 0 used for RJJ Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -140.42
S298 (cal/mol*K) = 26.68
G298 (kcal/mol) = -148.37
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(111), CO2(11); C2O4(111), CO2(11); ! From training reaction 0 used for RJJ ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(111)<=>CO2(11)+CO2(11) 5.422380e+12 -0.045 12.450
219. CO2(11) + CO2(11) ⇔ C2O4(112) 2+2_cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) -37.3-16.2-8.3-4.0
Arrhenius(A=(5.46542e-32,'m^3/(mol*s)'), n=10.9581, Ea=(341.363,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1COCSCdCdd->Cd',), comment="""Estimated from node Root_N-1COCSCdCdd->Cd Multiplied by reaction path degeneracy 2.0 Ea raised from 333.9 to 341.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 79.81
S298 (cal/mol*K) = -36.68
G298 (kcal/mol) = 90.74
! Template reaction: 2+2_cycloaddition ! Flux pairs: CO2(11), C2O4(112); CO2(11), C2O4(112); ! Estimated from node Root_N-1COCSCdCdd->Cd ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from 333.9 to 341.4 kJ/mol to match endothermicity of reaction. CO2(11)+CO2(11)<=>C2O4(112) 5.465420e-26 10.958 81.588
220. vacantX(3) + CHO(113) ⇔ CHOX(37) Surface_Adsorption_Single
T/[K] 500100015002000
Sticking Coefficient +0.85+0.85+0.85+0.85
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [CH=O;VacantSite] Euclidian distance = 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -63.84
S298 (cal/mol*K) = -37.69
G298 (kcal/mol) = -52.61
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CHO(113), CHOX(37); vacantX(3), CHOX(37); ! Estimated using template [Adsorbate;VacantSite] for rate rule [CH=O;VacantSite] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Single vacantX(3)+CHO(113)<=>CHOX(37) 8.500e-01 0.000 0.000 STICK
225. vacantX(3) + vacantX(3) + C2H4O(115) ⇔ CHOX(37) + CH3X(7) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -25.53
S298 (cal/mol*K) = -39.30
G298 (kcal/mol) = -13.82
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O(115), CHOX(37); vacantX(3), CH3X(7); vacantX(3), CH3X(7); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+C2H4O(115)<=>CHOX(37)+CH3X(7) 1.500e-02 0.000 1.195 STICK
226. vacantX(3) + C2H4OX(116) ⇔ CHOX(37) + CH3X(7) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.3+14.1+15.0
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(101.353,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -8.31
S298 (cal/mol*K) = -7.00
G298 (kcal/mol) = -6.23
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4OX(116), CHOX(37); C2H4OX(116), CH3X(7); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW vacantX(3)+C2H4OX(116)<=>CHOX(37)+CH3X(7) 4.180000e+21 0.000 24.224
228. vacantX(3) + vacantX(3) + CH2O(29) ⇔ HX(5) + CHOX(37) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.01+0.03+0.04+0.05
StickingCoefficient(A=0.1, n=0, Ea=(10.0351,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -33.90
S298 (cal/mol*K) = -36.72
G298 (kcal/mol) = -22.96
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O(29), CHOX(37); vacantX(3), HX(5); vacantX(3), HX(5); ! Exact match found for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+CH2O(29)<=>HX(5)+CHOX(37) 1.000e-01 0.000 2.398 STICK
231. vacantX(3) + C2H3OX(117) ⇔ CHOX(37) + CH2X(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+11.6+13.6+14.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(115.736,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -3.54
S298 (cal/mol*K) = -4.26
G298 (kcal/mol) = -2.27
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3OX(117), CHOX(37); C2H3OX(117), CH2X(16); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3OX(117)<=>CHOX(37)+CH2X(16) 4.180000e+21 0.000 27.662
233. vacantX(3) + C2H2OX(118) ⇔ CHX(17) + CHOX(37) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.7+14.7+15.7+16.1
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(56.3642,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -23.25
S298 (cal/mol*K) = -4.75
G298 (kcal/mol) = -21.83
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2OX(118), CHOX(37); C2H2OX(118), CHX(17); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2OX(118)<=>CHX(17)+CHOX(37) 4.180000e+21 0.000 13.471
236. vacantX(3) + CH2O2X(119) ⇔ HOX(8) + CHOX(37) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = -91.42
S298 (cal/mol*K) = 3.15
G298 (kcal/mol) = -92.36
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2O2X(119), HOX(8); CH2O2X(119), CHOX(37); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta vacantX(3)+CH2O2X(119)<=>HOX(8)+CHOX(37) 4.180000e+21 0.000 0.000
238. vacantX(3) + C2HOX(120) ⇔ CX(15) + CHOX(37) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+10.2+12.7+13.9
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(142.326,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 5.29
S298 (cal/mol*K) = -5.36
G298 (kcal/mol) = 6.88
! Template reaction: Surface_Dissociation ! Flux pairs: C2HOX(120), CHOX(37); C2HOX(120), CX(15); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2HOX(120)<=>CX(15)+CHOX(37) 4.180000e+21 0.000 34.017
240. CHX(17) + CH2O2X(119) ⇔ CHOX(37) + CH2OX(47) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C#*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -101.02
S298 (cal/mol*K) = 3.08
G298 (kcal/mol) = -101.93
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O2X(119), CH2OX(47); CHX(17), CHOX(37); ! Estimated using template [Abstracting;Donating] for rate rule [C#*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta CHX(17)+CH2O2X(119)<=>CHOX(37)+CH2OX(47) 4.180000e+21 0.000 0.000
243. vacantX(3) + C2H3O2X(121) ⇔ CHOX(37) + CH2OX(47) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.3+14.1+15.0
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(102.134,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -8.06
S298 (cal/mol*K) = 3.06
G298 (kcal/mol) = -8.97
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O2X(121), CHOX(37); C2H3O2X(121), CH2OX(47); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O2X(121)<=>CHOX(37)+CH2OX(47) 4.180000e+21 0.000 24.411
244. CX(15) + CH2O2X(119) ⇔ CHOX(37) + O[C]#[Pt](54) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C$*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -128.25
S298 (cal/mol*K) = -6.36
G298 (kcal/mol) = -126.35
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O2X(119), O[C]#[Pt](54); CX(15), CHOX(37); ! Estimated using template [Abstracting;Donating] for rate rule [C$*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta CX(15)+CH2O2X(119)<=>CHOX(37)+O[C]#[Pt](54) 4.180000e+21 0.000 0.000
246. vacantX(3) + C2H2O2X(122) ⇔ CHOX(37) + O[C]#[Pt](54) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -56.60
S298 (cal/mol*K) = -18.80
G298 (kcal/mol) = -50.99
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O2X(122), CHOX(37); C2H2O2X(122), O[C]#[Pt](54); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O2X(122)<=>CHOX(37)+O[C]#[Pt](54) 4.180000e+21 0.000 0.000
247. vacantX(3) + C2HO2X(123) ⇔ OCX(13) + CHOX(37) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.1+17.2+17.3
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(10.7457,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -38.39
S298 (cal/mol*K) = -6.80
G298 (kcal/mol) = -36.37
! Template reaction: Surface_Dissociation ! Flux pairs: C2HO2X(123), CHOX(37); C2HO2X(123), OCX(13); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2HO2X(123)<=>OCX(13)+CHOX(37) 4.180000e+21 0.000 2.568
250. vacantX(3) + vacantX(3) + C2H2O2(124) ⇔ CHOX(37) + CHOX(37) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -56.72
S298 (cal/mol*K) = -35.51
G298 (kcal/mol) = -46.14
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O2(124), CHOX(37); vacantX(3), CHOX(37); vacantX(3), CHOX(37); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+C2H2O2(124)<=>CHOX(37)+CHOX(37) 1.500e-02 0.000 1.195 STICK
251. vacantX(3) + C2H2O2X(125) ⇔ CHOX(37) + CHOX(37) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.2+17.3+17.4
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(8.12946,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -39.26
S298 (cal/mol*K) = -6.26
G298 (kcal/mol) = -37.39
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H2O2X(125), CHOX(37); C2H2O2X(125), CHOX(37); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW vacantX(3)+C2H2O2X(125)<=>CHOX(37)+CHOX(37) 4.180000e+21 0.000 1.943
254. vacantX(3) + vacantX(3) + CHO2X2(73) ⇔ HX(5) + CO2X3(127) Surface_Dissociation_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+18.9+19.7+20.1
SurfaceArrhenius(A=(1.85667e+21,'m^4/(mol^2*s)'), n=0, Ea=(46,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined;VacantSite1;VacantSite2 Exact match found for rate rule [Combined;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Dissociation_to_Bidentate""")
H298 (kcal/mol) = -56.50
S298 (cal/mol*K) = -8.19
G298 (kcal/mol) = -54.06
! Template reaction: Surface_Dissociation_to_Bidentate ! Flux pairs: CHO2X2(73), CO2X3(127); vacantX(3), HX(5); vacantX(3), HX(5); ! From training reaction 1 used for Combined;VacantSite1;VacantSite2 ! Exact match found for rate rule [Combined;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Dissociation_to_Bidentate vacantX(3)+vacantX(3)+CHO2X2(73)<=>HX(5)+CO2X3(127) 1.856667e+29 0.000 10.994
256. O2X2(23) + O[C]#[Pt](54) ⇔ OX(6) + CHO2X2(73) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -48.34
S298 (cal/mol*K) = 4.99
G298 (kcal/mol) = -49.82
! Template reaction: Surface_Abstraction ! Flux pairs: O[C]#[Pt](54), CHO2X2(73); O2X2(23), OX(6); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(23)+O[C]#[Pt](54)<=>OX(6)+CHO2X2(73) 8.800000e+22 0.101 10.134
258. CHO3X3(128) ⇔ OX(6) + CHO2X2(73) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+7.5+9.3+10.2
SurfaceArrhenius(A=(8.44e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -29.96
S298 (cal/mol*K) = -1.66
G298 (kcal/mol) = -29.47
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CHO3X3(128), CHO2X2(73); CHO3X3(128), OX(6); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Bidentate_Dissociation CHO3X3(128)<=>OX(6)+CHO2X2(73) 8.440000e+12 0.000 24.857
259. vacantX(3) + CHO3X2(129) ⇔ OX(6) + CHO2X2(73) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.8+11.9+13.4
SurfaceArrhenius(A=(1.17858e+18,'m^2/(mol*s)'), n=0, Ea=(178.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -97.03
S298 (cal/mol*K) = 2.22
G298 (kcal/mol) = -97.69
! Template reaction: Surface_Dissociation ! Flux pairs: CHO3X2(129), CHO2X2(73); CHO3X2(129), OX(6); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+CHO3X2(129)<=>OX(6)+CHO2X2(73) 1.178581e+22 0.000 42.547
261. CHO2X2(73) + C.[Pt](22) ⇔ HX(5) + C2H4O2X2(130) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+11.6+13.9+15.1
SurfaceArrhenius(A=(1.18192e+15,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.03
S298 (cal/mol*K) = -27.10
G298 (kcal/mol) = 5.04
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHO2X2(73), C2H4O2X2(130); C.[Pt](22), HX(5); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CHO2X2(73)+C.[Pt](22)<=>HX(5)+C2H4O2X2(130) 1.181920e+19 0.996 29.506
264. vacantX(3) + C2H4O2X2(130) ⇔ CHO2X2(73) + CH3X(7) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+10.1+12.6+13.9
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(143.93,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 5.82
S298 (cal/mol*K) = 1.79
G298 (kcal/mol) = 5.29
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4O2X2(130), CH3X(7); C2H4O2X2(130), CHO2X2(73); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H4O2X2(130)<=>CHO2X2(73)+CH3X(7) 4.180000e+21 0.000 34.400
267. vacantX(3) + vacantX(3) + CH2O2X(79) ⇔ HX(5) + CHO2X2(73) Surface_Dissociation_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+18.9+19.7+20.1
SurfaceArrhenius(A=(1.85667e+21,'m^4/(mol^2*s)'), n=0, Ea=(46,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined;VacantSite1;VacantSite2 Exact match found for rate rule [Combined;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Dissociation_to_Bidentate""")
H298 (kcal/mol) = -46.91
S298 (cal/mol*K) = -5.42
G298 (kcal/mol) = -45.29
! Template reaction: Surface_Dissociation_to_Bidentate ! Flux pairs: CH2O2X(79), CHO2X2(73); vacantX(3), HX(5); vacantX(3), HX(5); ! From training reaction 1 used for Combined;VacantSite1;VacantSite2 ! Exact match found for rate rule [Combined;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Dissociation_to_Bidentate vacantX(3)+vacantX(3)+CH2O2X(79)<=>HX(5)+CHO2X2(73) 1.856667e+29 0.000 10.994
268. OX(6) + C2H3OX2(76) ⇔ CHO2X2(73) + CH2X(16) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -13.21
S298 (cal/mol*K) = 10.26
G298 (kcal/mol) = -16.27
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO2X2(73); C2H3OX2(76), CH2X(16); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H3OX2(76)<=>CHO2X2(73)+CH2X(16) 3.298000e+21 0.000 0.000
273. C2H3O2X3(131) ⇔ CHO2X2(73) + CH2X(16) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -15.10
S298 (cal/mol*K) = 3.61
G298 (kcal/mol) = -16.17
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H3O2X3(131), CHO2X2(73); C2H3O2X3(131), CH2X(16); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2H3O2X3(131)<=>CHO2X2(73)+CH2X(16) 4.220000e+12 0.000 24.857
274. vacantX(3) + C2H3O2X2(132) ⇔ CHO2X2(73) + CH2X(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -55.90
S298 (cal/mol*K) = 3.96
G298 (kcal/mol) = -57.08
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O2X2(132), CHO2X2(73); C2H3O2X2(132), CH2X(16); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O2X2(132)<=>CHO2X2(73)+CH2X(16) 1.460000e+24 -0.213 12.978
275. OX(6) + C2H2OX2(78) ⇔ CHX(17) + CHO2X2(73) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -41.89
S298 (cal/mol*K) = 7.36
G298 (kcal/mol) = -44.08
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO2X2(73); C2H2OX2(78), CHX(17); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H2OX2(78)<=>CHX(17)+CHO2X2(73) 3.298000e+21 0.000 0.000
280. C2H2O2X3(133) ⇔ CHX(17) + CHO2X2(73) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -31.02
S298 (cal/mol*K) = 3.84
G298 (kcal/mol) = -32.16
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H2O2X3(133), CHO2X2(73); C2H2O2X3(133), CHX(17); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2H2O2X3(133)<=>CHX(17)+CHO2X2(73) 4.220000e+12 0.000 24.857
281. vacantX(3) + C2H2O2X2(134) ⇔ CHX(17) + CHO2X2(73) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -182.30
S298 (cal/mol*K) = 1.24
G298 (kcal/mol) = -182.67
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O2X2(134), CHO2X2(73); C2H2O2X2(134), CHX(17); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O2X2(134)<=>CHX(17)+CHO2X2(73) 1.460000e+24 -0.213 12.978
284. vacantX(3) + CH2O3X2(135) ⇔ HOX(8) + CHO2X2(73) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+14.5+16.3+17.1
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(101.026,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-OH;VacantSite Exact match found for rate rule [C-OH;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = 24.15
S298 (cal/mol*K) = 13.95
G298 (kcal/mol) = 19.99
! Template reaction: Surface_Dissociation ! Flux pairs: CH2O3X2(135), HOX(8); CH2O3X2(135), CHO2X2(73); ! From training reaction 4 used for C-OH;VacantSite ! Exact match found for rate rule [C-OH;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation vacantX(3)+CH2O3X2(135)<=>HOX(8)+CHO2X2(73) 2.920000e+24 -0.213 24.146
285. OX(6) + C2HOX2(80) ⇔ CX(15) + CHO2X2(73) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -52.06
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -52.54
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO2X2(73); C2HOX2(80), CX(15); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2HOX2(80)<=>CX(15)+CHO2X2(73) 3.298000e+21 0.000 0.000
289. C2HO2X3(136) ⇔ CX(15) + CHO2X2(73) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -44.74
S298 (cal/mol*K) = -0.56
G298 (kcal/mol) = -44.58
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2HO2X3(136), CHO2X2(73); C2HO2X3(136), CX(15); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2HO2X3(136)<=>CX(15)+CHO2X2(73) 4.220000e+12 0.000 24.857
290. vacantX(3) + C2HO2X2(137) ⇔ CX(15) + CHO2X2(73) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -87.06
S298 (cal/mol*K) = 39.78
G298 (kcal/mol) = -98.91
! Template reaction: Surface_Dissociation ! Flux pairs: C2HO2X2(137), CHO2X2(73); C2HO2X2(137), CX(15); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2HO2X2(137)<=>CX(15)+CHO2X2(73) 1.460000e+24 -0.213 12.978
291. OX(6) + C2H3O2X2(81) ⇔ CHO2X2(73) + CH2OX(47) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -29.15
S298 (cal/mol*K) = 11.83
G298 (kcal/mol) = -32.67
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO2X2(73); C2H3O2X2(81), CH2OX(47); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H3O2X2(81)<=>CHO2X2(73)+CH2OX(47) 3.298000e+21 0.000 0.000
294. CHO2X2(73) + CH2OX(47) ⇔ CHX(17) + CH2O3X2(135) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -14.55
S298 (cal/mol*K) = -13.87
G298 (kcal/mol) = -10.41
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(47), CHX(17); CHO2X2(73), CH2O3X2(135); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CHO2X2(73)+CH2OX(47)<=>CHX(17)+CH2O3X2(135) 1.390000e+21 0.101 4.541
298. C2H3O3X3(138) ⇔ CHO2X2(73) + CH2OX(47) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -18.49
S298 (cal/mol*K) = 7.91
G298 (kcal/mol) = -20.85
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H3O3X3(138), CHO2X2(73); C2H3O3X3(138), CH2OX(47); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2H3O3X3(138)<=>CHO2X2(73)+CH2OX(47) 4.220000e+12 0.000 24.857
299. vacantX(3) + C2H3O3X2(139) ⇔ CHO2X2(73) + CH2OX(47) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -62.38
S298 (cal/mol*K) = 10.31
G298 (kcal/mol) = -65.45
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O3X2(139), CHO2X2(73); C2H3O3X2(139), CH2OX(47); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O3X2(139)<=>CHO2X2(73)+CH2OX(47) 1.460000e+24 -0.213 12.978
300. OX(6) + C2H2O2X2(83) ⇔ O[C]#[Pt](54) + CHO2X2(73) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.8+17.8+17.8+17.8
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -67.96
S298 (cal/mol*K) = 5.34
G298 (kcal/mol) = -69.56
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO2X2(73); C2H2O2X2(83), O[C]#[Pt](54); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction OX(6)+C2H2O2X2(83)<=>O[C]#[Pt](54)+CHO2X2(73) 6.596000e+21 0.000 0.000
302. CX(15) + CH2O3X2(135) ⇔ O[C]#[Pt](54) + CHO2X2(73) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-OH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.69
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = -14.01
! Template reaction: Surface_Abstraction ! Flux pairs: CX(15), O[C]#[Pt](54); CH2O3X2(135), CHO2X2(73); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-OH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(15)+CH2O3X2(135)<=>O[C]#[Pt](54)+CHO2X2(73) 4.860000e+21 -0.312 28.418
305. C2H2O3X3(140) ⇔ O[C]#[Pt](54) + CHO2X2(73) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -48.62
S298 (cal/mol*K) = 3.60
G298 (kcal/mol) = -49.69
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H2O3X3(140), CHO2X2(73); C2H2O3X3(140), O[C]#[Pt](54); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2H2O3X3(140)<=>O[C]#[Pt](54)+CHO2X2(73) 4.220000e+12 0.000 24.857
306. vacantX(3) + C2H2O3X2(141) ⇔ O[C]#[Pt](54) + CHO2X2(73) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+17.0+17.9+18.3
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -190.17
S298 (cal/mol*K) = 5.01
G298 (kcal/mol) = -191.67
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O3X2(141), CHO2X2(73); C2H2O3X2(141), O[C]#[Pt](54); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation vacantX(3)+C2H2O3X2(141)<=>O[C]#[Pt](54)+CHO2X2(73) 2.920000e+24 -0.213 12.978
307. OX(6) + C2HO2X2(97) ⇔ OCX(13) + CHO2X2(73) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -46.25
S298 (cal/mol*K) = 7.24
G298 (kcal/mol) = -48.40
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO2X2(73); C2HO2X2(97), OCX(13); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2HO2X2(97)<=>OCX(13)+CHO2X2(73) 3.298000e+21 0.000 0.000
311. OX(6) + C2HO2X2(137) ⇔ OCX(13) + CHO2X2(73) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -136.01
S298 (cal/mol*K) = 42.85
G298 (kcal/mol) = -148.78
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2HO2X2(137), CHO2X2(73); OX(6), OCX(13); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C2HO2X2(137)<=>OCX(13)+CHO2X2(73) 4.180000e+21 0.000 0.000
313. CO2X2(142) + O[C]#[Pt](54) ⇔ OCX(13) + CHO2X2(73) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C#*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -73.98
S298 (cal/mol*K) = 21.76
G298 (kcal/mol) = -80.46
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CO2X2(142), CHO2X2(73); O[C]#[Pt](54), OCX(13); ! Estimated using template [Abstracting;Donating] for rate rule [C#*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta CO2X2(142)+O[C]#[Pt](54)<=>OCX(13)+CHO2X2(73) 4.180000e+21 0.000 0.000
314. C2HO3X3(143) ⇔ OCX(13) + CHO2X2(73) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -51.03
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = -50.83
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2HO3X3(143), CHO2X2(73); C2HO3X3(143), OCX(13); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2HO3X3(143)<=>OCX(13)+CHO2X2(73) 4.220000e+12 0.000 24.857
315. vacantX(3) + C2HO3X2(144) ⇔ OCX(13) + CHO2X2(73) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -84.01
S298 (cal/mol*K) = 5.52
G298 (kcal/mol) = -85.66
! Template reaction: Surface_Dissociation ! Flux pairs: C2HO3X2(144), CHO2X2(73); C2HO3X2(144), OCX(13); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2HO3X2(144)<=>OCX(13)+CHO2X2(73) 1.460000e+24 -0.213 12.978
317. H2OX(9) + CHO2X2(73) ⇔ HX(5) + CH2O3X2(135) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.85
S298 (cal/mol*K) = -19.01
G298 (kcal/mol) = 1.81
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHO2X2(73), CH2O3X2(135); H2OX(9), HX(5); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2OX(9)+CHO2X2(73)<=>HX(5)+CH2O3X2(135) 5.909598e+18 0.996 29.506
319. OX(6) + C2H2O2X2(134) ⇔ CHOX(37) + CHO2X2(73) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -198.61
S298 (cal/mol*K) = 10.19
G298 (kcal/mol) = -201.64
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H2O2X2(134), CHO2X2(73); OX(6), CHOX(37); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C2H2O2X2(134)<=>CHOX(37)+CHO2X2(73) 4.180000e+21 0.000 0.000
321. O[C]#[Pt](54) + CHO2X2(145) ⇔ CHOX(37) + CHO2X2(73) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C#*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -104.71
S298 (cal/mol*K) = 12.55
G298 (kcal/mol) = -108.45
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CHO2X2(145), CHO2X2(73); O[C]#[Pt](54), CHOX(37); ! Estimated using template [Abstracting;Donating] for rate rule [C#*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta O[C]#[Pt](54)+CHO2X2(145)<=>CHOX(37)+CHO2X2(73) 4.180000e+21 0.000 0.000
323. vacantX(3) + C2H2O3X2(146) ⇔ CHOX(37) + CHO2X2(73) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.4+15.5+16.2+16.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(40.4413,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -28.53
S298 (cal/mol*K) = 2.44
G298 (kcal/mol) = -29.26
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O3X2(146), CHOX(37); C2H2O3X2(146), CHO2X2(73); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O3X2(146)<=>CHOX(37)+CHO2X2(73) 4.180000e+21 0.000 9.666
324. OX(6) + C2H2O3X3(140) ⇔ CHO2X2(73) + CHO2X2(73) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -58.59
S298 (cal/mol*K) = 11.96
G298 (kcal/mol) = -62.15
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO2X2(73); C2H2O3X3(140), CHO2X2(73); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H2O3X3(140)<=>CHO2X2(73)+CHO2X2(73) 3.298000e+21 0.000 0.000
326. O[C]#[Pt](54) + CHO3X3(128) ⇔ CHO2X2(73) + CHO2X2(73) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -39.93
S298 (cal/mol*K) = 6.69
G298 (kcal/mol) = -41.93
! Template reaction: Surface_Abstraction ! Flux pairs: O[C]#[Pt](54), CHO2X2(73); CHO3X3(128), CHO2X2(73); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O[C]#[Pt](54)+CHO3X3(128)<=>CHO2X2(73)+CHO2X2(73) 8.800000e+22 0.101 10.134
328. C2H2O4X4(147) ⇔ CHO2X2(73) + CHO2X2(73) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.9-10.1-2.6+1.2
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(435.794,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = 104.16
S298 (cal/mol*K) = 14.36
G298 (kcal/mol) = 99.88
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H2O4X4(147), CHO2X2(73); C2H2O4X4(147), CHO2X2(73); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2H2O4X4(147)<=>CHO2X2(73)+CHO2X2(73) 4.220000e+12 0.000 104.157
329. vacantX(3) + C2H2O4X3(148) ⇔ CHO2X2(73) + CHO2X2(73) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -14.55
S298 (cal/mol*K) = 11.57
G298 (kcal/mol) = -18.00
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O4X3(148), CHO2X2(73); C2H2O4X3(148), CHO2X2(73); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O4X3(148)<=>CHO2X2(73)+CHO2X2(73) 1.460000e+24 -0.213 12.978
330. vacantX(3) + CHO2(104) ⇔ CHO2X(74) Surface_Adsorption_Single
T/[K] 500100015002000
Sticking Coefficient +0.85+0.85+0.85+0.85
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] Euclidian distance = 1.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -68.97
S298 (cal/mol*K) = -36.76
G298 (kcal/mol) = -58.02
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CHO2(104), CHO2X(74); vacantX(3), CHO2X(74); ! Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Single vacantX(3)+CHO2(104)<=>CHO2X(74) 8.500e-01 0.000 0.000 STICK
333. O[O][Pt](43) + OCX(13) ⇔ OX(6) + CHO2X(74) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -48.72
S298 (cal/mol*K) = -6.96
G298 (kcal/mol) = -46.65
! Template reaction: Surface_Abstraction ! Flux pairs: OCX(13), CHO2X(74); O[O][Pt](43), OX(6); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction O[O][Pt](43)+OCX(13)<=>OX(6)+CHO2X(74) 1.390000e+21 0.101 4.541
337. CH2X(16) + CH2O2X(79) ⇔ CHO2X(74) + CH3X(7) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.9+17.9+17.9+17.9
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C=*;R-O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -64.06
S298 (cal/mol*K) = 0.80
G298 (kcal/mol) = -64.30
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O2X(79), CHO2X(74); CH2X(16), CH3X(7); ! Estimated using template [Abstracting;Donating] for rate rule [C=*;R-O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta CH2X(16)+CH2O2X(79)<=>CHO2X(74)+CH3X(7) 8.360000e+21 0.000 0.000
341. vacantX(3) + vacantX(3) + C2H4O2(103) ⇔ CHO2X(74) + CH3X(7) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -20.82
S298 (cal/mol*K) = -35.58
G298 (kcal/mol) = -10.21
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O2(103), CHO2X(74); vacantX(3), CH3X(7); vacantX(3), CH3X(7); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+C2H4O2(103)<=>CHO2X(74)+CH3X(7) 1.500e-02 0.000 1.195 STICK
342. vacantX(3) + C2H4O2X(150) ⇔ CHO2X(74) + CH3X(7) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+12.7+14.4+15.2
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(93.391,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -10.95
S298 (cal/mol*K) = -5.49
G298 (kcal/mol) = -9.32
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4O2X(150), CHO2X(74); C2H4O2X(150), CH3X(7); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW vacantX(3)+C2H4O2X(150)<=>CHO2X(74)+CH3X(7) 4.180000e+21 0.000 22.321
344. vacantX(3) + CH2O2X(79) ⇔ HX(5) + CHO2X(74) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.4+17.6+17.7
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(9.16313,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = -58.96
S298 (cal/mol*K) = -2.09
G298 (kcal/mol) = -58.33
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2O2X(79), HX(5); CH2O2X(79), CHO2X(74); ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta vacantX(3)+CH2O2X(79)<=>HX(5)+CHO2X(74) 8.360000e+21 0.000 2.190
347. CHX(17) + CH2O2X(79) ⇔ CHO2X(74) + CH2X(16) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.9+17.9+17.9+17.9
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C#*;R-O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -46.88
S298 (cal/mol*K) = -0.53
G298 (kcal/mol) = -46.73
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O2X(79), CHO2X(74); CHX(17), CH2X(16); ! Estimated using template [Abstracting;Donating] for rate rule [C#*;R-O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta CHX(17)+CH2O2X(79)<=>CHO2X(74)+CH2X(16) 8.360000e+21 0.000 0.000
350. vacantX(3) + C2H3O2X(151) ⇔ CHO2X(74) + CH2X(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+12.0+13.9+14.8
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(107.934,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -6.13
S298 (cal/mol*K) = 3.07
G298 (kcal/mol) = -7.05
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O2X(151), CHO2X(74); C2H3O2X(151), CH2X(16); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O2X(151)<=>CHO2X(74)+CH2X(16) 4.180000e+21 0.000 25.797
351. CX(15) + CH2O2X(79) ⇔ CHX(17) + CHO2X(74) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.9+17.9+17.9+17.9
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C$*;R-O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -72.11
S298 (cal/mol*K) = -1.81
G298 (kcal/mol) = -71.58
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O2X(79), CHO2X(74); CX(15), CHX(17); ! Estimated using template [Abstracting;Donating] for rate rule [C$*;R-O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta CX(15)+CH2O2X(79)<=>CHX(17)+CHO2X(74) 8.360000e+21 0.000 0.000
353. vacantX(3) + C2H2O2X(152) ⇔ CHX(17) + CHO2X(74) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.3+16.0+16.5+16.8
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(31.4828,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -31.51
S298 (cal/mol*K) = -1.42
G298 (kcal/mol) = -31.09
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O2X(152), CHO2X(74); C2H2O2X(152), CHX(17); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O2X(152)<=>CHX(17)+CHO2X(74) 4.180000e+21 0.000 7.525
354. OX(6) + CH2O2X(79) ⇔ HOX(8) + CHO2X(74) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.9+17.9+17.9+17.9
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [O;R-O-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -56.53
S298 (cal/mol*K) = 11.09
G298 (kcal/mol) = -59.83
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O2X(79), CHO2X(74); OX(6), HOX(8); ! Exact match found for rate rule [O;R-O-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta OX(6)+CH2O2X(79)<=>HOX(8)+CHO2X(74) 8.360000e+21 0.000 0.000
356. OO.[Pt](65) + OCX(13) ⇔ HOX(8) + CHO2X(74) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [HO-OH;*=C=R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -34.33
S298 (cal/mol*K) = 4.95
G298 (kcal/mol) = -35.81
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCX(13), CHO2X(74); OO.[Pt](65), HOX(8); ! Estimated using template [O-R;*=C=R] for rate rule [HO-OH;*=C=R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OO.[Pt](65)+OCX(13)<=>HOX(8)+CHO2X(74) 5.909598e+18 0.996 29.506
358. vacantX(3) + vacantX(3) + CH2O3(153) ⇔ HOX(8) + CHO2X(74) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -2.49
S298 (cal/mol*K) = -23.42
G298 (kcal/mol) = 4.49
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(153), CHO2X(74); vacantX(3), HOX(8); vacantX(3), HOX(8); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+CH2O3(153)<=>HOX(8)+CHO2X(74) 1.500e-02 0.000 1.195 STICK
359. vacantX(3) + CH2O3X(154) ⇔ HOX(8) + CHO2X(74) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = -105.75
S298 (cal/mol*K) = 4.51
G298 (kcal/mol) = -107.09
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2O3X(154), HOX(8); CH2O3X(154), CHO2X(74); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta vacantX(3)+CH2O3X(154)<=>HOX(8)+CHO2X(74) 4.180000e+21 0.000 0.000
360. vacantX(3) + CH2O3X(155) ⇔ HOX(8) + CHO2X(74) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+10.6+13.0+14.3
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(140.375,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-OH;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 9.34
S298 (cal/mol*K) = 4.55
G298 (kcal/mol) = 7.99
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH2O3X(155), CHO2X(74); CH2O3X(155), HOX(8); ! Exact match found for rate rule [C-OH;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW vacantX(3)+CH2O3X(155)<=>HOX(8)+CHO2X(74) 8.360000e+21 0.000 33.550
361. vacantX(3) + C2HO2X(156) ⇔ CX(15) + CHO2X(74) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+12.0+13.9+14.8
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(107.788,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -6.18
S298 (cal/mol*K) = -0.25
G298 (kcal/mol) = -6.10
! Template reaction: Surface_Dissociation ! Flux pairs: C2HO2X(156), CHO2X(74); C2HO2X(156), CX(15); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2HO2X(156)<=>CX(15)+CHO2X(74) 4.180000e+21 0.000 25.762
363. CHX(17) + CH2O3X(154) ⇔ CHO2X(74) + CH2OX(47) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C#*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -115.35
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = -116.67
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O3X(154), CHO2X(74); CHX(17), CH2OX(47); ! Estimated using template [Abstracting;Donating] for rate rule [C#*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta CHX(17)+CH2O3X(154)<=>CHO2X(74)+CH2OX(47) 4.180000e+21 0.000 0.000
364. O[C]#[Pt](54) + CH2O2X(79) ⇔ CHO2X(74) + CH2OX(47) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.9+17.9+17.9+17.9
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C#*;R-O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -44.88
S298 (cal/mol*K) = 7.64
G298 (kcal/mol) = -47.16
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O2X(79), CHO2X(74); O[C]#[Pt](54), CH2OX(47); ! Estimated using template [Abstracting;Donating] for rate rule [C#*;R-O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta O[C]#[Pt](54)+CH2O2X(79)<=>CHO2X(74)+CH2OX(47) 8.360000e+21 0.000 0.000
366. CHX(17) + CH2O3X(155) ⇔ CHO2X(74) + CH2OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+13.3+15.3+16.3
SurfaceArrhenius(A=(4.07504e+17,'m^2/(mol*s)'), n=0.447345, Ea=(108.076,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-OH;*#CH] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -0.26
S298 (cal/mol*K) = 4.47
G298 (kcal/mol) = -1.59
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(155), CHO2X(74); CHX(17), CH2OX(47); ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-OH;*#CH] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHX(17)+CH2O3X(155)<=>CHO2X(74)+CH2OX(47) 4.075042e+21 0.447 25.831
368. vacantX(3) + C2H3O3X(157) ⇔ CHO2X(74) + CH2OX(47) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+12.0+13.9+14.8
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(107.453,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -6.29
S298 (cal/mol*K) = 2.93
G298 (kcal/mol) = -7.16
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O3X(157), CHO2X(74); C2H3O3X(157), CH2OX(47); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O3X(157)<=>CHO2X(74)+CH2OX(47) 4.180000e+21 0.000 25.682
369. OCX(13) + CH2O2X(79) ⇔ O[C]#[Pt](54) + CHO2X(74) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -44.40
S298 (cal/mol*K) = -1.50
G298 (kcal/mol) = -43.96
! Template reaction: Surface_Abstraction ! Flux pairs: OCX(13), CHO2X(74); CH2O2X(79), O[C]#[Pt](54); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction OCX(13)+CH2O2X(79)<=>O[C]#[Pt](54)+CHO2X(74) 2.780000e+21 0.101 4.541
370. CX(15) + CH2O3X(154) ⇔ O[C]#[Pt](54) + CHO2X(74) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C$*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -142.58
S298 (cal/mol*K) = -5.01
G298 (kcal/mol) = -141.09
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O3X(154), CHO2X(74); CX(15), O[C]#[Pt](54); ! Estimated using template [Abstracting;Donating] for rate rule [C$*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta CX(15)+CH2O3X(154)<=>O[C]#[Pt](54)+CHO2X(74) 4.180000e+21 0.000 0.000
371. CX(15) + CH2O3X(155) ⇔ O[C]#[Pt](54) + CHO2X(74) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*$C] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.49
S298 (cal/mol*K) = -4.97
G298 (kcal/mol) = -26.01
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(155), CHO2X(74); CX(15), O[C]#[Pt](54); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*$C] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CX(15)+CH2O3X(155)<=>O[C]#[Pt](54)+CHO2X(74) 2.810000e+24 -0.101 22.156
372. vacantX(3) + C2H2O3X(158) ⇔ O[C]#[Pt](54) + CHO2X(74) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -61.85
S298 (cal/mol*K) = -9.42
G298 (kcal/mol) = -59.04
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O3X(158), CHO2X(74); C2H2O3X(158), O[C]#[Pt](54); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O3X(158)<=>O[C]#[Pt](54)+CHO2X(74) 4.180000e+21 0.000 0.000
373. OCX(13) + OO[C]#[Pt](91) ⇔ OCX(13) + CHO2X(74) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.1+15.4+16.1+16.5
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(43.4276,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -21.83
S298 (cal/mol*K) = 19.58
G298 (kcal/mol) = -27.67
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: OO[C]#[Pt](91), CHO2X(74); OCX(13), OCX(13); ! Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta OCX(13)+OO[C]#[Pt](91)<=>OCX(13)+CHO2X(74) 4.180000e+21 0.000 10.379
375. vacantX(3) + C2HO3X(159) ⇔ OCX(13) + CHO2X(74) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.6+17.1+17.3+17.4
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(10.0267,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -38.63
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -37.23
! Template reaction: Surface_Dissociation ! Flux pairs: C2HO3X(159), CHO2X(74); C2HO3X(159), OCX(13); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2HO3X(159)<=>OCX(13)+CHO2X(74) 4.180000e+21 0.000 2.396
377. OCX(13) + CH2O2X(119) ⇔ CHOX(37) + CHO2X(74) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -101.32
S298 (cal/mol*K) = 2.25
G298 (kcal/mol) = -101.99
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O2X(119), CHO2X(74); OCX(13), CHOX(37); ! Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta OCX(13)+CH2O2X(119)<=>CHOX(37)+CHO2X(74) 4.180000e+21 0.000 0.000
378. OCX(13) + CH2O2X(79) ⇔ CHOX(37) + CHO2X(74) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.9+17.9+17.9+17.9
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C=*;R-O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -39.47
S298 (cal/mol*K) = 4.07
G298 (kcal/mol) = -40.68
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O2X(79), CHO2X(74); OCX(13), CHOX(37); ! Estimated using template [Abstracting;Donating] for rate rule [C=*;R-O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta OCX(13)+CH2O2X(79)<=>CHOX(37)+CHO2X(74) 8.360000e+21 0.000 0.000
382. vacantX(3) + vacantX(3) + C2H2O3(160) ⇔ CHOX(37) + CHO2X(74) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -55.17
S298 (cal/mol*K) = -34.93
G298 (kcal/mol) = -44.76
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O3(160), CHO2X(74); vacantX(3), CHOX(37); vacantX(3), CHOX(37); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+C2H2O3(160)<=>CHOX(37)+CHO2X(74) 1.500e-02 0.000 1.195 STICK
383. vacantX(3) + C2H2O3X(161) ⇔ CHOX(37) + CHO2X(74) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+17.0+17.2+17.3
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(12.8057,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -37.70
S298 (cal/mol*K) = -5.68
G298 (kcal/mol) = -36.01
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H2O3X(161), CHO2X(74); C2H2O3X(161), CHOX(37); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW vacantX(3)+C2H2O3X(161)<=>CHOX(37)+CHO2X(74) 4.180000e+21 0.000 3.061
384. CHO2X(74) + CHO2X2(73) ⇔ OCX(13) + CH2O3X2(135) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -14.25
S298 (cal/mol*K) = -13.04
G298 (kcal/mol) = -10.36
! Template reaction: Surface_Abstraction ! Flux pairs: CHO2X(74), OCX(13); CHO2X2(73), CH2O3X2(135); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction CHO2X(74)+CHO2X2(73)<=>OCX(13)+CH2O3X2(135) 1.390000e+21 0.101 4.541
385. OX(6) + C2H2O3X2(141) ⇔ CHO2X(74) + CHO2X2(73) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.9+17.9+17.9+17.9
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -212.20
S298 (cal/mol*K) = 16.69
G298 (kcal/mol) = -217.17
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H2O3X2(141), CHO2X2(73); OX(6), CHO2X(74); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta OX(6)+C2H2O3X2(141)<=>CHO2X(74)+CHO2X2(73) 8.360000e+21 0.000 0.000
387. O[C]#[Pt](54) + CHO3X2(129) ⇔ CHO2X(74) + CHO2X2(73) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C#*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -119.05
S298 (cal/mol*K) = 13.90
G298 (kcal/mol) = -123.19
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CHO3X2(129), CHO2X2(73); O[C]#[Pt](54), CHO2X(74); ! Estimated using template [Abstracting;Donating] for rate rule [C#*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta O[C]#[Pt](54)+CHO3X2(129)<=>CHO2X(74)+CHO2X2(73) 4.180000e+21 0.000 0.000
389. vacantX(3) + C2H2O4X2(162) ⇔ CHO2X(74) + CHO2X2(73) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.6+15.1+16.0+16.4
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(47.598,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -26.16
S298 (cal/mol*K) = 7.00
G298 (kcal/mol) = -28.24
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O4X2(162), CHO2X(74); C2H2O4X2(162), CHO2X2(73); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O4X2(162)<=>CHO2X(74)+CHO2X2(73) 4.180000e+21 0.000 11.376
390. OCX(13) + CH2O3X(154) ⇔ CHO2X(74) + CHO2X(74) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -115.65
S298 (cal/mol*K) = 3.60
G298 (kcal/mol) = -116.72
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O3X(154), CHO2X(74); OCX(13), CHO2X(74); ! Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta OCX(13)+CH2O3X(154)<=>CHO2X(74)+CHO2X(74) 4.180000e+21 0.000 0.000
392. OCX(13) + CH2O3X(155) ⇔ CHO2X(74) + CHO2X(74) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -0.56
S298 (cal/mol*K) = 3.64
G298 (kcal/mol) = -1.64
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(155), CHO2X(74); OCX(13), CHO2X(74); ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OCX(13)+CH2O3X(155)<=>CHO2X(74)+CHO2X(74) 5.909598e+18 0.996 29.506
393. vacantX(3) + vacantX(3) + C2H2O4(163) ⇔ CHO2X(74) + CHO2X(74) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -52.80
S298 (cal/mol*K) = -30.37
G298 (kcal/mol) = -43.75
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O4(163), CHO2X(74); vacantX(3), CHO2X(74); vacantX(3), CHO2X(74); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+C2H2O4(163)<=>CHO2X(74)+CHO2X(74) 1.500e-02 0.000 1.195 STICK
394. vacantX(3) + C2H2O4X(164) ⇔ CHO2X(74) + CHO2X(74) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.5+16.6+16.9+17.1
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(19.9624,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -35.33
S298 (cal/mol*K) = -1.13
G298 (kcal/mol) = -34.99
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H2O4X(164), CHO2X(74); C2H2O4X(164), CHO2X(74); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW vacantX(3)+C2H2O4X(164)<=>CHO2X(74)+CHO2X(74) 4.180000e+21 0.000 4.771
395. H2O(10) + CO(14) ⇔ CH2O2(56) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-7.2-2.6-0.2
Arrhenius(A=(0.254,'cm^3/(mol*s)'), n=3.7, Ea=(223.258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO;RO_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -6.34
S298 (cal/mol*K) = -32.74
G298 (kcal/mol) = 3.41
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CO(14), CH2O2(56); H2O(10), CH2O2(56); ! Estimated using an average for rate rule [CO;RO_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_CO H2O(10)+CO(14)<=>CH2O2(56) 2.540000e-01 3.700 53.360
396. [O]C[O](165) ⇔ CH2O2(56) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+12.2+12.6+12.9
Arrhenius(A=(7.796e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -106.13
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -104.89
! Template reaction: Intra_Disproportionation ! Flux pairs: [O]C[O](165), CH2O2(56); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Intra_Disproportionation [O]C[O](165)<=>CH2O2(56) 7.796000e+11 0.486 5.464
397. [OH](42) + CHO(113) ⇔ CH2O2(56) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=4.95181e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R""")
H298 (kcal/mol) = -109.33
S298 (cal/mol*K) = -36.63
G298 (kcal/mol) = -98.42
! Template reaction: R_Recombination ! Flux pairs: [OH](42), CH2O2(56); CHO(113), CH2O2(56); ! Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R [OH](42)+CHO(113)<=>CH2O2(56) 7.700000e+13 0.000 0.000
398. [H](20) + CHO2(105) ⇔ CH2O2(56) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.7+7.7+7.8
Arrhenius(A=(5.6103e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -112.19
S298 (cal/mol*K) = -29.03
G298 (kcal/mol) = -103.54
! Template reaction: R_Recombination ! Flux pairs: [H](20), CH2O2(56); CHO2(105), CH2O2(56); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Multiplied by reaction path degeneracy 2.0 [H](20)+CHO2(105)<=>CH2O2(56) 5.610300e+12 0.315 0.000
399. [H](20) + CHO2(104) ⇔ CH2O2(56) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O""")
H298 (kcal/mol) = -98.75
S298 (cal/mol*K) = -28.13
G298 (kcal/mol) = -90.37
! Template reaction: R_Recombination ! Flux pairs: CHO2(104), CH2O2(56); [H](20), CH2O2(56); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O [H](20)+CHO2(104)<=>CH2O2(56) 9.102870e+19 -2.744 0.000
400. [CH3](19) + O[CH]O(166) ⇔ CH2O2(56) + CH4(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.698e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C',), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -96.38
S298 (cal/mol*K) = -9.41
G298 (kcal/mol) = -93.58
! Template reaction: Disproportionation ! Flux pairs: [CH3](19), CH4(1); O[CH]O(166), CH2O2(56); ! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C ! Multiplied by reaction path degeneracy 2.0 [CH3](19)+O[CH]O(166)<=>CH2O2(56)+CH4(1) 1.698000e+14 0.000 0.000
401. [CH3](19) + [O]CO(167) ⇔ CH2O2(56) + CH4(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(27128.4,'m^3/(mol*s)'), n=0.470009, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.1185860084328203, var=34.56885654617875, Tref=1000.0, N=33, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O',), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -102.86
S298 (cal/mol*K) = -6.94
G298 (kcal/mol) = -100.79
! Template reaction: Disproportionation ! Flux pairs: [O]CO(167), CH2O2(56); [CH3](19), CH4(1); ! Estimated from node Root_Ext-1R!H-R_N-4R->O ! Multiplied by reaction path degeneracy 2.0 [CH3](19)+[O]CO(167)<=>CH2O2(56)+CH4(1) 2.712840e+10 0.470 0.000
402. [O]O(21) + CHO2(105) ⇔ O2(2) + CH2O2(56) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+2.8+3.9+4.5
Arrhenius(A=(0.00631933,'m^3/(mol*s)'), n=2.30237, Ea=(35.8501,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;O_rad/OneDeC] + [Orad_O_H;O_sec_rad] for rate rule [Orad_O_H;O_rad/OneDeC] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -62.94
S298 (cal/mol*K) = -7.27
G298 (kcal/mol) = -60.78
! Template reaction: H_Abstraction ! Flux pairs: [O]O(21), O2(2); CHO2(105), CH2O2(56); ! Estimated using average of templates [X_H;O_rad/OneDeC] + [Orad_O_H;O_sec_rad] for rate rule [Orad_O_H;O_rad/OneDeC] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction [O]O(21)+CHO2(105)<=>O2(2)+CH2O2(56) 6.319327e+03 2.302 8.568
403. [O]O(21) + CHO2(104) ⇔ O2(2) + CH2O2(56) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.6-2.9+0.2+1.8
Arrhenius(A=(0.027594,'m^3/(mol*s)'), n=2.25396, Ea=(154.797,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;CO_rad/NonDe] for rate rule [Orad_O_H;CO_rad/NonDe] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -49.50
S298 (cal/mol*K) = -6.37
G298 (kcal/mol) = -47.60
! Template reaction: H_Abstraction ! Flux pairs: [O]O(21), O2(2); CHO2(104), CH2O2(56); ! Estimated using template [X_H;CO_rad/NonDe] for rate rule [Orad_O_H;CO_rad/NonDe] ! Euclidian distance = 2.0 ! family: H_Abstraction [O]O(21)+CHO2(104)<=>O2(2)+CH2O2(56) 2.759401e+04 2.254 36.997
404. O2(2) + CH2O2(56) ⇔ [O]OO[CH]O(168) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -37.8-14.7-6.8-2.9
Arrhenius(A=(8000,'m^3/(mol*s)'), n=1.39, Ea=(435.504,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 433.4 to 435.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 103.59
S298 (cal/mol*K) = -24.74
G298 (kcal/mol) = 110.96
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(2), [O]OO[CH]O(168); CH2O2(56), [O]OO[CH]O(168); ! Estimated using template [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 433.4 to 435.5 kJ/mol to match endothermicity of reaction. O2(2)+CH2O2(56)<=>[O]OO[CH]O(168) 8.000000e+09 1.390 104.088
405. O2(2) + CH2O2(56) ⇔ [O]OC([O])O(169) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.6-9.6-4.6-2.0
Arrhenius(A=(8.49e-08,'m^3/(mol*s)'), n=3.486, Ea=(248.241,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-NdH_O;OJ] for rate rule [CO-NdH_O;O2b] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 245.9 to 248.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.76
S298 (cal/mol*K) = -22.57
G298 (kcal/mol) = 65.49
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(2), [O]OC([O])O(169); CH2O2(56), [O]OC([O])O(169); ! Estimated using template [CO-NdH_O;OJ] for rate rule [CO-NdH_O;O2b] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 245.9 to 248.2 kJ/mol to match endothermicity of reaction. O2(2)+CH2O2(56)<=>[O]OC([O])O(169) 8.490000e-02 3.486 59.331
409. [OH](42) + O[CH]O(166) ⇔ H2O(10) + CH2O2(56) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C',), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -110.08
S298 (cal/mol*K) = -6.28
G298 (kcal/mol) = -108.21
! Template reaction: Disproportionation ! Flux pairs: [OH](42), H2O(10); O[CH]O(166), CH2O2(56); ! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C ! Multiplied by reaction path degeneracy 2.0 [OH](42)+O[CH]O(166)<=>H2O(10)+CH2O2(56) 4.820000e+13 0.000 0.000
410. [OH](42) + [O]CO(167) ⇔ H2O(10) + CH2O2(56) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+6.0
Arrhenius(A=(18890.2,'m^3/(mol*s)'), n=0.508694, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.8021051701158732, var=30.01095873466917, Tref=1000.0, N=45, data_mean=0.0, correlation='Root_Ext-1R!H-R',), comment="""Estimated from node Root_Ext-1R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -116.55
S298 (cal/mol*K) = -3.81
G298 (kcal/mol) = -115.42
! Template reaction: Disproportionation ! Flux pairs: [O]CO(167), CH2O2(56); [OH](42), H2O(10); ! Estimated from node Root_Ext-1R!H-R ! Multiplied by reaction path degeneracy 2.0 [OH](42)+[O]CO(167)<=>H2O(10)+CH2O2(56) 1.889016e+10 0.509 0.000
411. [H](20) + O[CH]O(166) ⇔ H2(4) + CH2O2(56) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C',), comment="""Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -95.52
S298 (cal/mol*K) = -3.59
G298 (kcal/mol) = -94.45
! Template reaction: Disproportionation ! Flux pairs: [H](20), H2(4); O[CH]O(166), CH2O2(56); ! Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C ! Multiplied by reaction path degeneracy 2.0 [H](20)+O[CH]O(166)<=>H2(4)+CH2O2(56) 4.000000e+13 0.000 0.000
412. [H](20) + [O]CO(167) ⇔ H2(4) + CH2O2(56) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(27128.4,'m^3/(mol*s)'), n=0.470009, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.1185860084328203, var=34.56885654617875, Tref=1000.0, N=33, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O',), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -102.00
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -101.66
! Template reaction: Disproportionation ! Flux pairs: [O]CO(167), CH2O2(56); [H](20), H2(4); ! Estimated from node Root_Ext-1R!H-R_N-4R->O ! Multiplied by reaction path degeneracy 2.0 [H](20)+[O]CO(167)<=>H2(4)+CH2O2(56) 2.712840e+10 0.470 0.000
413. C2H2O4(170) ⇔ CO2(11) + CH2O2(56) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+9.9+10.8+11.2
Arrhenius(A=(5.42238e+12,'s^-1'), n=-0.0448663, Ea=(52.0893,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 0 used for RJJ Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -108.69
S298 (cal/mol*K) = 20.89
G298 (kcal/mol) = -114.92
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(170), CH2O2(56); C2H2O4(170), CO2(11); ! From training reaction 0 used for RJJ ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(170)<=>CO2(11)+CH2O2(56) 5.422380e+12 -0.045 12.450
414. C2H2O4(171) ⇔ CO2(11) + CH2O2(56) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+9.9+10.8+11.2
Arrhenius(A=(5.42238e+12,'s^-1'), n=-0.0448663, Ea=(52.0893,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 0 used for RJJ Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.15
S298 (cal/mol*K) = 26.42
G298 (kcal/mol) = -109.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(171), CH2O2(56); C2H2O4(171), CO2(11); ! From training reaction 0 used for RJJ ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(171)<=>CO2(11)+CH2O2(56) 5.422380e+12 -0.045 12.450
415. C2H2O4(172) ⇔ CO2(11) + CH2O2(56) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+9.9+10.8+11.2
Arrhenius(A=(5.42238e+12,'s^-1'), n=-0.0448663, Ea=(52.0893,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 0 used for RJJ Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -110.37
S298 (cal/mol*K) = 21.66
G298 (kcal/mol) = -116.82
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(172), CH2O2(56); C2H2O4(172), CO2(11); ! From training reaction 0 used for RJJ ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(172)<=>CO2(11)+CH2O2(56) 5.422380e+12 -0.045 12.450
416. C2H2O4(173) ⇔ CO2(11) + CH2O2(56) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+9.9+10.8+11.2
Arrhenius(A=(5.42238e+12,'s^-1'), n=-0.0448663, Ea=(52.0893,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 0 used for RJJ Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -145.15
S298 (cal/mol*K) = 26.50
G298 (kcal/mol) = -153.05
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(173), CH2O2(56); C2H2O4(173), CO2(11); ! From training reaction 0 used for RJJ ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(173)<=>CO2(11)+CH2O2(56) 5.422380e+12 -0.045 12.450
417. CO2(11) + CH2O2(56) ⇔ C2H2O4(174) 2+2_cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-15.5-7.8-3.6
Arrhenius(A=(5.46542e-32,'m^3/(mol*s)'), n=10.9581, Ea=(326.755,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1COCSCdCdd->Cd',), comment="""Estimated from node Root_N-1COCSCdCdd->Cd Multiplied by reaction path degeneracy 2.0 Ea raised from 319.7 to 326.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 76.41
S298 (cal/mol*K) = -34.88
G298 (kcal/mol) = 86.80
! Template reaction: 2+2_cycloaddition ! Flux pairs: CH2O2(56), C2H2O4(174); CO2(11), C2H2O4(174); ! Estimated from node Root_N-1COCSCdCdd->Cd ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from 319.7 to 326.8 kJ/mol to match endothermicity of reaction. CO2(11)+CH2O2(56)<=>C2H2O4(174) 5.465420e-26 10.958 78.096
418. CHO2(104) + CHO2(105) ⇔ CO2(11) + CH2O2(56) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.62e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R',), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -110.21
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -106.99
! Template reaction: Disproportionation ! Flux pairs: CHO2(105), CH2O2(56); CHO2(104), CO2(11); ! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R ! Multiplied by reaction path degeneracy 2.0 CHO2(104)+CHO2(105)<=>CO2(11)+CH2O2(56) 3.620000e+13 0.000 0.000 DUPLICATE
419. CHO2(104) + CHO2(104) ⇔ CO2(11) + CH2O2(56) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_N-5R!H->C',), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_N-5R!H->C""")
H298 (kcal/mol) = -96.77
S298 (cal/mol*K) = -9.89
G298 (kcal/mol) = -93.82
! Template reaction: Disproportionation ! Flux pairs: CHO2(104), CH2O2(56); CHO2(104), CO2(11); ! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_N-5R!H->C CHO2(104)+CHO2(104)<=>CO2(11)+CH2O2(56) 1.810000e+14 0.000 0.000
420. CHO2(105) + CHO2(105) ⇔ CO2(11) + CH2O2(56) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+6.0
Arrhenius(A=(18890.2,'m^3/(mol*s)'), n=0.508694, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.8021051701158732, var=30.01095873466917, Tref=1000.0, N=45, data_mean=0.0, correlation='Root_Ext-1R!H-R',), comment="""Estimated from node Root_Ext-1R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -123.65
S298 (cal/mol*K) = -11.69
G298 (kcal/mol) = -120.17
! Template reaction: Disproportionation ! Flux pairs: CHO2(105), CH2O2(56); CHO2(105), CO2(11); ! Estimated from node Root_Ext-1R!H-R ! Multiplied by reaction path degeneracy 2.0 CHO2(105)+CHO2(105)<=>CO2(11)+CH2O2(56) 1.889016e+10 0.509 0.000
421. CHO2(104) + CHO2(105) ⇔ CO2(11) + CH2O2(56) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.5+5.6+5.7
Arrhenius(A=(13564.2,'m^3/(mol*s)'), n=0.470009, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.1185860084328203, var=34.56885654617875, Tref=1000.0, N=33, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O',), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O""")
H298 (kcal/mol) = -110.21
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -106.99
! Template reaction: Disproportionation ! Flux pairs: CHO2(105), CH2O2(56); CHO2(104), CO2(11); ! Estimated from node Root_Ext-1R!H-R_N-4R->O CHO2(104)+CHO2(105)<=>CO2(11)+CH2O2(56) 1.356420e+10 0.470 0.000 DUPLICATE
422. C2H2O4(175) ⇔ CO2(11) + CH2O2(56) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+7.1+8.7+9.5
Arrhenius(A=(5.2199e+12,'s^-1'), n=-0.232363, Ea=(94.7879,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08178908396205459, var=5.664309242707326, Tref=1000.0, N=65, data_mean=0.0, correlation='Root_4R!H->C',), comment="""Estimated from node Root_4R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -42.69
S298 (cal/mol*K) = 33.10
G298 (kcal/mol) = -52.55
! Template reaction: Retroene ! Flux pairs: C2H2O4(175), CO2(11); C2H2O4(175), CH2O2(56); ! Estimated from node Root_4R!H->C ! Multiplied by reaction path degeneracy 2.0 C2H2O4(175)<=>CO2(11)+CH2O2(56) 5.219900e+12 -0.232 22.655
423. C2H2O4(176) ⇔ CO2(11) + CH2O2(56) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.3+14.7+14.8+14.9
Arrhenius(A=(2.46545e+14,'s^-1'), n=0.20628, Ea=(6.13043,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R!H->C',), comment="""Estimated from node Root_N-4R!H->C""")
H298 (kcal/mol) = -15.92
S298 (cal/mol*K) = 26.28
G298 (kcal/mol) = -23.75
! Template reaction: Retroene ! Flux pairs: C2H2O4(176), CO2(11); C2H2O4(176), CH2O2(56); ! Estimated from node Root_N-4R!H->C C2H2O4(176)<=>CO2(11)+CH2O2(56) 2.465450e+14 0.206 1.465
424. C2H4O4(177) ⇔ CH2O2(56) + CH2O2(56) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+9.9+10.8+11.2
Arrhenius(A=(5.42238e+12,'s^-1'), n=-0.0448663, Ea=(52.0893,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 0 used for RJJ Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -98.47
S298 (cal/mol*K) = 20.22
G298 (kcal/mol) = -104.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H4O4(177), CH2O2(56); C2H4O4(177), CH2O2(56); ! From training reaction 0 used for RJJ ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H4O4(177)<=>CH2O2(56)+CH2O2(56) 5.422380e+12 -0.045 12.450
425. C2H4O4(178) ⇔ CH2O2(56) + CH2O2(56) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+9.9+10.8+11.2
Arrhenius(A=(5.42238e+12,'s^-1'), n=-0.0448663, Ea=(52.0893,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 0 used for RJJ Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.14
S298 (cal/mol*K) = 22.61
G298 (kcal/mol) = -107.88
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H4O4(178), CH2O2(56); C2H4O4(178), CH2O2(56); ! From training reaction 0 used for RJJ ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H4O4(178)<=>CH2O2(56)+CH2O2(56) 5.422380e+12 -0.045 12.450
426. C2H4O4(179) ⇔ CH2O2(56) + CH2O2(56) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+9.9+10.8+11.2
Arrhenius(A=(5.42238e+12,'s^-1'), n=-0.0448663, Ea=(52.0893,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 0 used for RJJ Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -149.88
S298 (cal/mol*K) = 26.33
G298 (kcal/mol) = -157.73
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H4O4(179), CH2O2(56); C2H4O4(179), CH2O2(56); ! From training reaction 0 used for RJJ ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H4O4(179)<=>CH2O2(56)+CH2O2(56) 5.422380e+12 -0.045 12.450
427. CH2O2(56) + CH2O2(56) ⇔ OC1OOC1O(180) 2+2_cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.2-17.9-9.7-5.2
Arrhenius(A=(1.36636e-32,'m^3/(mol*s)'), n=10.9581, Ea=(362.647,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1COCSCdCdd->Cd',), comment="""Estimated from node Root_N-1COCSCdCdd->Cd Ea raised from 359.7 to 362.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 85.96
S298 (cal/mol*K) = -39.76
G298 (kcal/mol) = 97.81
! Template reaction: 2+2_cycloaddition ! Flux pairs: CH2O2(56), OC1OOC1O(180); CH2O2(56), OC1OOC1O(180); ! Estimated from node Root_N-1COCSCdCdd->Cd ! Ea raised from 359.7 to 362.6 kJ/mol to match endothermicity of reaction. CH2O2(56)+CH2O2(56)<=>OC1OOC1O(180) 1.366355e-26 10.958 86.675
428. CHO2(105) + O[CH]O(166) ⇔ CH2O2(56) + CH2O2(56) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.24e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R',), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -103.51
S298 (cal/mol*K) = -9.01
G298 (kcal/mol) = -100.82
! Template reaction: Disproportionation ! Flux pairs: CHO2(105), CH2O2(56); O[CH]O(166), CH2O2(56); ! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R ! Multiplied by reaction path degeneracy 4.0 CHO2(105)+O[CH]O(166)<=>CH2O2(56)+CH2O2(56) 7.240000e+13 0.000 0.000
429. CHO2(105) + [O]CO(167) ⇔ CH2O2(56) + CH2O2(56) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.2+6.3
Arrhenius(A=(37780.3,'m^3/(mol*s)'), n=0.508694, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.8021051701158732, var=30.01095873466917, Tref=1000.0, N=45, data_mean=0.0, correlation='Root_Ext-1R!H-R',), comment="""Estimated from node Root_Ext-1R!H-R Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -109.98
S298 (cal/mol*K) = -6.54
G298 (kcal/mol) = -108.04
! Template reaction: Disproportionation ! Flux pairs: [O]CO(167), CH2O2(56); CHO2(105), CH2O2(56); ! Estimated from node Root_Ext-1R!H-R ! Multiplied by reaction path degeneracy 4.0 CHO2(105)+[O]CO(167)<=>CH2O2(56)+CH2O2(56) 3.778032e+10 0.509 0.000
430. CHO2(104) + O[CH]O(166) ⇔ CH2O2(56) + CH2O2(56) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_N-5R!H->C',), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_N-5R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -90.07
S298 (cal/mol*K) = -8.11
G298 (kcal/mol) = -87.65
! Template reaction: Disproportionation ! Flux pairs: O[CH]O(166), CH2O2(56); CHO2(104), CH2O2(56); ! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_N-5R!H->C ! Multiplied by reaction path degeneracy 2.0 CHO2(104)+O[CH]O(166)<=>CH2O2(56)+CH2O2(56) 3.620000e+14 0.000 0.000
431. CHO2(104) + [O]CO(167) ⇔ CH2O2(56) + CH2O2(56) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(27128.4,'m^3/(mol*s)'), n=0.470009, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.1185860084328203, var=34.56885654617875, Tref=1000.0, N=33, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O',), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -96.54
S298 (cal/mol*K) = -5.64
G298 (kcal/mol) = -94.86
! Template reaction: Disproportionation ! Flux pairs: [O]CO(167), CH2O2(56); CHO2(104), CH2O2(56); ! Estimated from node Root_Ext-1R!H-R_N-4R->O ! Multiplied by reaction path degeneracy 2.0 CHO2(104)+[O]CO(167)<=>CH2O2(56)+CH2O2(56) 2.712840e+10 0.470 0.000
432. C2H4O4(181) ⇔ CH2O2(56) + CH2O2(56) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+7.5+9.0+9.7
Arrhenius(A=(5.2199e+12,'s^-1'), n=-0.232363, Ea=(85.6215,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08178908396205459, var=5.664309242707326, Tref=1000.0, N=65, data_mean=0.0, correlation='Root_4R!H->C',), comment="""Estimated from node Root_4R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -49.04
S298 (cal/mol*K) = 37.56
G298 (kcal/mol) = -60.23
! Template reaction: Retroene ! Flux pairs: C2H4O4(181), CH2O2(56); C2H4O4(181), CH2O2(56); ! Estimated from node Root_4R!H->C ! Multiplied by reaction path degeneracy 2.0 C2H4O4(181)<=>CH2O2(56)+CH2O2(56) 5.219900e+12 -0.232 20.464
433. C2H4O4(182) ⇔ CH2O2(56) + CH2O2(56) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.2+14.3+14.7+14.9
Arrhenius(A=(4.9309e+14,'s^-1'), n=0.20628, Ea=(19.3914,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R!H->C',), comment="""Estimated from node Root_N-4R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -5.65
S298 (cal/mol*K) = 30.67
G298 (kcal/mol) = -14.80
! Template reaction: Retroene ! Flux pairs: C2H4O4(182), CH2O2(56); C2H4O4(182), CH2O2(56); ! Estimated from node Root_N-4R!H->C ! Multiplied by reaction path degeneracy 2.0 C2H4O4(182)<=>CH2O2(56)+CH2O2(56) 4.930900e+14 0.206 4.635
434. vacantX(3) + [CH2]O(183) ⇔ O[CH2][Pt](46) Surface_Adsorption_Single
T/[K] 500100015002000
Sticking Coefficient +0.85+0.85+0.85+0.85
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] Euclidian distance = 1.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -53.02
S298 (cal/mol*K) = -37.08
G298 (kcal/mol) = -41.97
! Template reaction: Surface_Adsorption_Single ! Flux pairs: [CH2]O(183), O[CH2][Pt](46); vacantX(3), O[CH2][Pt](46); ! Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Single vacantX(3)+[CH2]O(183)<=>O[CH2][Pt](46) 8.500e-01 0.000 0.000 STICK
437. O[O][Pt](43) + CH2X(16) ⇔ OX(6) + O[CH2][Pt](46) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -59.92
S298 (cal/mol*K) = -7.26
G298 (kcal/mol) = -57.76
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(16), O[CH2][Pt](46); O[O][Pt](43), OX(6); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction O[O][Pt](43)+CH2X(16)<=>OX(6)+O[CH2][Pt](46) 1.390000e+21 0.101 4.541
439. vacantX(3) + OC[O][Pt](184) ⇔ OX(6) + O[CH2][Pt](46) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+8.1+11.5+13.2
SurfaceArrhenius(A=(1.864e+18,'m^2/(mol*s)'), n=0, Ea=(2.01,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 36 CH3O2* + Ni_4 <=> CH2OH*_2 + OX_3 in Surface_Dissociation/training This reaction matched rate rule [O-C;VacantSite] family: Surface_Dissociation metal: None""")
H298 (kcal/mol) = -2.29
S298 (cal/mol*K) = -2.75
G298 (kcal/mol) = -1.47
! Template reaction: Surface_Dissociation ! Flux pairs: OC[O][Pt](184), O[CH2][Pt](46); OC[O][Pt](184), OX(6); ! Matched reaction 36 CH3O2* + Ni_4 <=> CH2OH*_2 + OX_3 in Surface_Dissociation/training ! This reaction matched rate rule [O-C;VacantSite] ! family: Surface_Dissociation ! metal: None vacantX(3)+OC[O][Pt](184)<=>OX(6)+O[CH2][Pt](46) 1.864000e+22 0.000 46.352
444. vacantX(3) + vacantX(3) + CCO(185) ⇔ CH3X(7) + O[CH2][Pt](46) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -11.74
S298 (cal/mol*K) = -36.51
G298 (kcal/mol) = -0.86
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CCO(185), O[CH2][Pt](46); vacantX(3), CH3X(7); vacantX(3), CH3X(7); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+CCO(185)<=>CH3X(7)+O[CH2][Pt](46) 1.500e-02 0.000 1.195 STICK
445. vacantX(3) + CCO.[Pt](186) ⇔ CH3X(7) + O[CH2][Pt](46) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+12.0+13.9+14.8
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(106.844,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -6.49
S298 (cal/mol*K) = -5.50
G298 (kcal/mol) = -4.85
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CCO.[Pt](186), O[CH2][Pt](46); CCO.[Pt](186), CH3X(7); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW vacantX(3)+CCO.[Pt](186)<=>CH3X(7)+O[CH2][Pt](46) 4.180000e+21 0.000 25.536
451. vacantX(3) + OC[CH2][Pt](187) ⇔ CH2X(16) + O[CH2][Pt](46) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+10.3+12.7+13.9
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(140.876,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 4.81
S298 (cal/mol*K) = 1.43
G298 (kcal/mol) = 4.38
! Template reaction: Surface_Dissociation ! Flux pairs: OC[CH2][Pt](187), O[CH2][Pt](46); OC[CH2][Pt](187), CH2X(16); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+OC[CH2][Pt](187)<=>CH2X(16)+O[CH2][Pt](46) 4.180000e+21 0.000 33.670
455. vacantX(3) + C2H4OX(188) ⇔ CHX(17) + O[CH2][Pt](46) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.8+15.7+16.2
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(53.8303,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -24.09
S298 (cal/mol*K) = -2.35
G298 (kcal/mol) = -23.39
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4OX(188), O[CH2][Pt](46); C2H4OX(188), CHX(17); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H4OX(188)<=>CHX(17)+O[CH2][Pt](46) 4.180000e+21 0.000 12.866
457. OO.[Pt](65) + CH2X(16) ⇔ HOX(8) + O[CH2][Pt](46) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [HO-OH;*=C-2R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.53
S298 (cal/mol*K) = 4.65
G298 (kcal/mol) = -46.92
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2X(16), O[CH2][Pt](46); OO.[Pt](65), HOX(8); ! Estimated using template [O-R;*=C] for rate rule [HO-OH;*=C-2R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OO.[Pt](65)+CH2X(16)<=>HOX(8)+O[CH2][Pt](46) 5.909598e+18 0.996 29.506
459. vacantX(3) + vacantX(3) + OCO(189) ⇔ HOX(8) + O[CH2][Pt](46) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -0.27
S298 (cal/mol*K) = -25.20
G298 (kcal/mol) = 7.24
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OCO(189), O[CH2][Pt](46); vacantX(3), HOX(8); vacantX(3), HOX(8); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+OCO(189)<=>HOX(8)+O[CH2][Pt](46) 1.500e-02 0.000 1.195 STICK
460. vacantX(3) + OCO.[Pt](190) ⇔ HOX(8) + O[CH2][Pt](46) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+10.1+12.7+14.0
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(148.97,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-OH;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 12.89
S298 (cal/mol*K) = 4.70
G298 (kcal/mol) = 11.49
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: OCO.[Pt](190), O[CH2][Pt](46); OCO.[Pt](190), HOX(8); ! Exact match found for rate rule [C-OH;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW vacantX(3)+OCO.[Pt](190)<=>HOX(8)+O[CH2][Pt](46) 8.360000e+21 0.000 35.605
461. vacantX(3) + OC[C]#[Pt](191) ⇔ CX(15) + O[CH2][Pt](46) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+8.9+11.8+13.3
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(166.923,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 13.45
S298 (cal/mol*K) = -2.76
G298 (kcal/mol) = 14.27
! Template reaction: Surface_Dissociation ! Flux pairs: OC[C]#[Pt](191), O[CH2][Pt](46); OC[C]#[Pt](191), CX(15); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+OC[C]#[Pt](191)<=>CX(15)+O[CH2][Pt](46) 4.180000e+21 0.000 39.896
464. CHX(17) + OCO.[Pt](190) ⇔ CH2OX(47) + O[CH2][Pt](46) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+13.3+15.3+16.3
SurfaceArrhenius(A=(4.07504e+17,'m^2/(mol*s)'), n=0.447345, Ea=(108.076,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-OH;*#CH] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.29
S298 (cal/mol*K) = 4.62
G298 (kcal/mol) = 1.91
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCO.[Pt](190), O[CH2][Pt](46); CHX(17), CH2OX(47); ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-OH;*#CH] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHX(17)+OCO.[Pt](190)<=>CH2OX(47)+O[CH2][Pt](46) 4.075042e+21 0.447 25.831
466. vacantX(3) + C2H5O2X(192) ⇔ CH2OX(47) + O[CH2][Pt](46) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+12.1+13.9+14.8
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(106.321,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -6.67
S298 (cal/mol*K) = 11.58
G298 (kcal/mol) = -10.12
! Template reaction: Surface_Dissociation ! Flux pairs: C2H5O2X(192), O[CH2][Pt](46); C2H5O2X(192), CH2OX(47); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H5O2X(192)<=>CH2OX(47)+O[CH2][Pt](46) 4.180000e+21 0.000 25.411
467. CH2X(16) + CH2O2X(79) ⇔ O[C]#[Pt](54) + O[CH2][Pt](46) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -55.60
S298 (cal/mol*K) = -1.79
G298 (kcal/mol) = -55.07
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(16), O[CH2][Pt](46); CH2O2X(79), O[C]#[Pt](54); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(16)+CH2O2X(79)<=>O[C]#[Pt](54)+O[CH2][Pt](46) 2.780000e+21 0.101 4.541
468. CX(15) + OCO.[Pt](190) ⇔ O[C]#[Pt](54) + O[CH2][Pt](46) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*$C] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -23.95
S298 (cal/mol*K) = -4.82
G298 (kcal/mol) = -22.51
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCO.[Pt](190), O[CH2][Pt](46); CX(15), O[C]#[Pt](54); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*$C] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CX(15)+OCO.[Pt](190)<=>O[C]#[Pt](54)+O[CH2][Pt](46) 2.810000e+24 -0.101 22.156
469. vacantX(3) + C2H4O2X(193) ⇔ O[C]#[Pt](54) + O[CH2][Pt](46) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(1.30045,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -41.53
S298 (cal/mol*K) = -3.33
G298 (kcal/mol) = -40.54
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4O2X(193), O[CH2][Pt](46); C2H4O2X(193), O[C]#[Pt](54); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H4O2X(193)<=>O[C]#[Pt](54)+O[CH2][Pt](46) 4.180000e+21 0.000 0.311
470. OO[C]#[Pt](91) + CH2X(16) ⇔ OCX(13) + O[CH2][Pt](46) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -33.03
S298 (cal/mol*K) = 19.28
G298 (kcal/mol) = -38.78
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: OO[C]#[Pt](91), O[CH2][Pt](46); CH2X(16), OCX(13); ! Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta OO[C]#[Pt](91)+CH2X(16)<=>OCX(13)+O[CH2][Pt](46) 4.180000e+21 0.000 0.000
472. vacantX(3) + C2H3O2X(194) ⇔ OCX(13) + O[CH2][Pt](46) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.8+13.7+15.0+15.7
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(74.6157,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -17.19
S298 (cal/mol*K) = -2.90
G298 (kcal/mol) = -16.33
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O2X(194), O[CH2][Pt](46); C2H3O2X(194), OCX(13); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O2X(194)<=>OCX(13)+O[CH2][Pt](46) 4.180000e+21 0.000 17.834
474. CH2X(16) + CH2O2X(119) ⇔ CHOX(37) + O[CH2][Pt](46) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -112.52
S298 (cal/mol*K) = 1.95
G298 (kcal/mol) = -113.10
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O2X(119), O[CH2][Pt](46); CH2X(16), CHOX(37); ! Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta CH2X(16)+CH2O2X(119)<=>CHOX(37)+O[CH2][Pt](46) 4.180000e+21 0.000 0.000
479. vacantX(3) + vacantX(3) + C2H4O2(195) ⇔ CHOX(37) + O[CH2][Pt](46) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -34.64
S298 (cal/mol*K) = -33.12
G298 (kcal/mol) = -24.77
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O2(195), O[CH2][Pt](46); vacantX(3), CHOX(37); vacantX(3), CHOX(37); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+C2H4O2(195)<=>CHOX(37)+O[CH2][Pt](46) 1.500e-02 0.000 1.195 STICK
480. vacantX(3) + C2H4O2X(196) ⇔ CHOX(37) + O[CH2][Pt](46) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+14.3+15.4+16.0
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(63.467,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -20.89
S298 (cal/mol*K) = 0.19
G298 (kcal/mol) = -20.94
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4O2X(196), O[CH2][Pt](46); C2H4O2X(196), CHOX(37); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW vacantX(3)+C2H4O2X(196)<=>CHOX(37)+O[CH2][Pt](46) 4.180000e+21 0.000 15.169
481. CH2X(16) + CH2O3X2(135) ⇔ CHO2X2(73) + O[CH2][Pt](46) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = 3.05
S298 (cal/mol*K) = 12.74
G298 (kcal/mol) = -0.75
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(16), O[CH2][Pt](46); CH2O3X2(135), CHO2X2(73); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(16)+CH2O3X2(135)<=>CHO2X2(73)+O[CH2][Pt](46) 2.780000e+21 0.101 4.541
484. vacantX(3) + C2H4O3X2(197) ⇔ CHO2X2(73) + O[CH2][Pt](46) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+12.0+13.9+14.8
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(107.597,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -6.24
S298 (cal/mol*K) = 4.11
G298 (kcal/mol) = -7.47
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4O3X2(197), O[CH2][Pt](46); C2H4O3X2(197), CHO2X2(73); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H4O3X2(197)<=>CHO2X2(73)+O[CH2][Pt](46) 4.180000e+21 0.000 25.716
485. CH2X(16) + CH2O3X(154) ⇔ CHO2X(74) + O[CH2][Pt](46) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -126.85
S298 (cal/mol*K) = 3.30
G298 (kcal/mol) = -127.83
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O3X(154), CHO2X(74); CH2X(16), O[CH2][Pt](46); ! Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta CH2X(16)+CH2O3X(154)<=>CHO2X(74)+O[CH2][Pt](46) 4.180000e+21 0.000 0.000
486. CH2OX(47) + CH2O2X(79) ⇔ CHO2X(74) + O[CH2][Pt](46) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.9+17.9+17.9+17.9
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C=*;R-O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -58.38
S298 (cal/mol*K) = -1.66
G298 (kcal/mol) = -57.89
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O2X(79), CHO2X(74); CH2OX(47), O[CH2][Pt](46); ! Estimated using template [Abstracting;Donating] for rate rule [C=*;R-O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta CH2OX(47)+CH2O2X(79)<=>CHO2X(74)+O[CH2][Pt](46) 8.360000e+21 0.000 0.000
489. CH2X(16) + CH2O3X(155) ⇔ CHO2X(74) + O[CH2][Pt](46) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -11.76
S298 (cal/mol*K) = 3.34
G298 (kcal/mol) = -12.75
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(155), CHO2X(74); CH2X(16), O[CH2][Pt](46); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(16)+CH2O3X(155)<=>CHO2X(74)+O[CH2][Pt](46) 5.909598e+18 0.996 29.506
491. OCX(13) + OCO.[Pt](190) ⇔ CHO2X(74) + O[CH2][Pt](46) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 2.99
S298 (cal/mol*K) = 3.79
G298 (kcal/mol) = 1.86
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCO.[Pt](190), CHO2X(74); OCX(13), O[CH2][Pt](46); ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OCX(13)+OCO.[Pt](190)<=>CHO2X(74)+O[CH2][Pt](46) 5.909598e+18 0.996 29.506
492. vacantX(3) + vacantX(3) + C2H4O3(198) ⇔ CHO2X(74) + O[CH2][Pt](46) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -32.88
S298 (cal/mol*K) = -33.25
G298 (kcal/mol) = -22.97
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(198), CHO2X(74); vacantX(3), O[CH2][Pt](46); vacantX(3), O[CH2][Pt](46); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+C2H4O3(198)<=>CHO2X(74)+O[CH2][Pt](46) 1.500e-02 0.000 1.195 STICK
493. vacantX(3) + C2H4O3X(199) ⇔ CHO2X(74) + O[CH2][Pt](46) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.4+14.0+15.2+15.8
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(68.7868,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -19.12
S298 (cal/mol*K) = 0.05
G298 (kcal/mol) = -19.14
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4O3X(199), O[CH2][Pt](46); C2H4O3X(199), CHO2X(74); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW vacantX(3)+C2H4O3X(199)<=>CHO2X(74)+O[CH2][Pt](46) 4.180000e+21 0.000 16.440
495. CH2X(16) + OCO.[Pt](190) ⇔ O[CH2][Pt](46) + O[CH2][Pt](46) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.21
S298 (cal/mol*K) = 3.49
G298 (kcal/mol) = -9.26
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCO.[Pt](190), O[CH2][Pt](46); CH2X(16), O[CH2][Pt](46); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(16)+OCO.[Pt](190)<=>O[CH2][Pt](46)+O[CH2][Pt](46) 5.909598e+18 0.996 29.506
497. vacantX(3) + vacantX(3) + OCCO(200) ⇔ O[CH2][Pt](46) + O[CH2][Pt](46) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -18.36
S298 (cal/mol*K) = -34.32
G298 (kcal/mol) = -8.14
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OCCO(200), O[CH2][Pt](46); vacantX(3), O[CH2][Pt](46); vacantX(3), O[CH2][Pt](46); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+OCCO(200)<=>O[CH2][Pt](46)+O[CH2][Pt](46) 1.500e-02 0.000 1.195 STICK
498. vacantX(3) + OCCO.[Pt](201) ⇔ O[CH2][Pt](46) + O[CH2][Pt](46) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+12.8+14.4+15.2
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(92.3823,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -11.29
S298 (cal/mol*K) = -1.50
G298 (kcal/mol) = -10.84
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: OCCO.[Pt](201), O[CH2][Pt](46); OCCO.[Pt](201), O[CH2][Pt](46); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW vacantX(3)+OCCO.[Pt](201)<=>O[CH2][Pt](46)+O[CH2][Pt](46) 4.180000e+21 0.000 22.080
500. O2X2(23) + CHX(17) ⇔ OX(6) + CHOX2(36) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -47.80
S298 (cal/mol*K) = 4.67
G298 (kcal/mol) = -49.19
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(17), CHOX2(36); O2X2(23), OX(6); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(23)+CHX(17)<=>OX(6)+CHOX2(36) 8.800000e+22 0.101 10.134
502. CHO2X3(202) ⇔ OX(6) + CHOX2(36) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+7.5+9.3+10.2
SurfaceArrhenius(A=(8.44e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -33.99
S298 (cal/mol*K) = -3.99
G298 (kcal/mol) = -32.80
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CHO2X3(202), CHOX2(36); CHO2X3(202), OX(6); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Bidentate_Dissociation CHO2X3(202)<=>OX(6)+CHOX2(36) 8.440000e+12 0.000 24.857
503. vacantX(3) + CHO2X2(145) ⇔ OX(6) + CHOX2(36) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.8+11.9+13.4
SurfaceArrhenius(A=(1.17858e+18,'m^2/(mol*s)'), n=0, Ea=(178.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -87.87
S298 (cal/mol*K) = 3.27
G298 (kcal/mol) = -88.84
! Template reaction: Surface_Dissociation ! Flux pairs: CHO2X2(145), CHOX2(36); CHO2X2(145), OX(6); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+CHO2X2(145)<=>OX(6)+CHOX2(36) 1.178581e+22 0.000 42.547
505. CHOX2(36) + C.[Pt](22) ⇔ HX(5) + C2H4OX2(203) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+11.6+13.9+15.1
SurfaceArrhenius(A=(1.18192e+15,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 6.86
S298 (cal/mol*K) = -25.78
G298 (kcal/mol) = 14.54
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHOX2(36), C2H4OX2(203); C.[Pt](22), HX(5); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CHOX2(36)+C.[Pt](22)<=>HX(5)+C2H4OX2(203) 1.181920e+19 0.996 29.506
508. vacantX(3) + C2H4OX2(203) ⇔ CHOX2(36) + CH3X(7) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+11.7+13.6+14.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(114.139,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -4.07
S298 (cal/mol*K) = 0.47
G298 (kcal/mol) = -4.21
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4OX2(203), CH3X(7); C2H4OX2(203), CHOX2(36); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H4OX2(203)<=>CHOX2(36)+CH3X(7) 4.180000e+21 0.000 27.280
511. OX(6) + C2H3X2(39) ⇔ CHOX2(36) + CH2X(16) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -9.94
S298 (cal/mol*K) = 10.03
G298 (kcal/mol) = -12.93
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHOX2(36); C2H3X2(39), CH2X(16); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H3X2(39)<=>CHOX2(36)+CH2X(16) 3.298000e+21 0.000 0.000
515. C2H3OX3(204) ⇔ CHOX2(36) + CH2X(16) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -21.54
S298 (cal/mol*K) = 3.00
G298 (kcal/mol) = -22.43
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H3OX3(204), CHOX2(36); C2H3OX3(204), CH2X(16); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2H3OX3(204)<=>CHOX2(36)+CH2X(16) 4.220000e+12 0.000 24.857
516. vacantX(3) + C2H3OX2(205) ⇔ CHOX2(36) + CH2X(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -47.64
S298 (cal/mol*K) = 1.64
G298 (kcal/mol) = -48.13
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3OX2(205), CHOX2(36); C2H3OX2(205), CH2X(16); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3OX2(205)<=>CHOX2(36)+CH2X(16) 1.460000e+24 -0.213 12.978
517. OX(6) + C2H2X2(41) ⇔ CHX(17) + CHOX2(36) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.8+17.8+17.8+17.8
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -22.19
S298 (cal/mol*K) = 7.35
G298 (kcal/mol) = -24.38
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHOX2(36); C2H2X2(41), CHX(17); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction OX(6)+C2H2X2(41)<=>CHX(17)+CHOX2(36) 6.596000e+21 0.000 0.000
520. C2H2OX3(206) ⇔ CHX(17) + CHOX2(36) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -12.39
S298 (cal/mol*K) = 4.95
G298 (kcal/mol) = -13.87
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H2OX3(206), CHOX2(36); C2H2OX3(206), CHX(17); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2H2OX3(206)<=>CHX(17)+CHOX2(36) 4.220000e+12 0.000 24.857
521. vacantX(3) + C2H2OX2(207) ⇔ CHX(17) + CHOX2(36) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+17.0+17.9+18.3
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -174.04
S298 (cal/mol*K) = 0.30
G298 (kcal/mol) = -174.13
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2OX2(207), CHOX2(36); C2H2OX2(207), CHX(17); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation vacantX(3)+C2H2OX2(207)<=>CHX(17)+CHOX2(36) 2.920000e+24 -0.213 12.978
525. OX(6) + C2HX2(53) ⇔ CX(15) + CHOX2(36) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -31.38
S298 (cal/mol*K) = 4.99
G298 (kcal/mol) = -32.87
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHOX2(36); C2HX2(53), CX(15); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2HX2(53)<=>CX(15)+CHOX2(36) 3.298000e+21 0.000 0.000
528. C2HOX3(208) ⇔ CX(15) + CHOX2(36) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -37.86
S298 (cal/mol*K) = 0.08
G298 (kcal/mol) = -37.88
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2HOX3(208), CHOX2(36); C2HOX3(208), CX(15); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2HOX3(208)<=>CX(15)+CHOX2(36) 4.220000e+12 0.000 24.857
529. vacantX(3) + C2HOX2(209) ⇔ CX(15) + CHOX2(36) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -72.77
S298 (cal/mol*K) = 63.17
G298 (kcal/mol) = -91.59
! Template reaction: Surface_Dissociation ! Flux pairs: C2HOX2(209), CHOX2(36); C2HOX2(209), CX(15); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2HOX2(209)<=>CX(15)+CHOX2(36) 1.460000e+24 -0.213 12.978
530. OX(6) + C2H3OX2(63) ⇔ CHOX2(36) + CH2OX(47) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -18.41
S298 (cal/mol*K) = 19.05
G298 (kcal/mol) = -24.09
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHOX2(36); C2H3OX2(63), CH2OX(47); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H3OX2(63)<=>CHOX2(36)+CH2OX(47) 3.298000e+21 0.000 0.000
536. C2H3O2X3(210) ⇔ CHOX2(36) + CH2OX(47) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -25.43
S298 (cal/mol*K) = 10.45
G298 (kcal/mol) = -28.55
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H3O2X3(210), CHOX2(36); C2H3O2X3(210), CH2OX(47); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2H3O2X3(210)<=>CHOX2(36)+CH2OX(47) 4.220000e+12 0.000 24.857
537. vacantX(3) + C2H3O2X2(211) ⇔ CHOX2(36) + CH2OX(47) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -53.96
S298 (cal/mol*K) = 7.60
G298 (kcal/mol) = -56.23
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O2X2(211), CHOX2(36); C2H3O2X2(211), CH2OX(47); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O2X2(211)<=>CHOX2(36)+CH2OX(47) 1.460000e+24 -0.213 12.978
538. OX(6) + C2H2OX2(78) ⇔ O[C]#[Pt](54) + CHOX2(36) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -41.35
S298 (cal/mol*K) = 7.04
G298 (kcal/mol) = -43.44
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHOX2(36); C2H2OX2(78), O[C]#[Pt](54); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H2OX2(78)<=>O[C]#[Pt](54)+CHOX2(36) 3.298000e+21 0.000 0.000
542. C2H2O2X3(212) ⇔ O[C]#[Pt](54) + CHOX2(36) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -48.54
S298 (cal/mol*K) = -3.38
G298 (kcal/mol) = -47.54
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H2O2X3(212), CHOX2(36); C2H2O2X3(212), O[C]#[Pt](54); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2H2O2X3(212)<=>O[C]#[Pt](54)+CHOX2(36) 4.220000e+12 0.000 24.857
543. vacantX(3) + C2H2O2X2(134) ⇔ O[C]#[Pt](54) + CHOX2(36) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -181.76
S298 (cal/mol*K) = 0.92
G298 (kcal/mol) = -182.03
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O2X2(134), CHOX2(36); C2H2O2X2(134), O[C]#[Pt](54); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O2X2(134)<=>O[C]#[Pt](54)+CHOX2(36) 1.460000e+24 -0.213 12.978
544. OX(6) + C2HOX2(89) ⇔ OCX(13) + CHOX2(36) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -29.96
S298 (cal/mol*K) = 7.82
G298 (kcal/mol) = -32.29
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHOX2(36); C2HOX2(89), OCX(13); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2HOX2(89)<=>OCX(13)+CHOX2(36) 3.298000e+21 0.000 0.000
547. OX(6) + C2HOX2(209) ⇔ OCX(13) + CHOX2(36) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -121.72
S298 (cal/mol*K) = 66.24
G298 (kcal/mol) = -141.46
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2HOX2(209), CHOX2(36); OX(6), OCX(13); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C2HOX2(209)<=>OCX(13)+CHOX2(36) 4.180000e+21 0.000 0.000
548. CO2X2(142) + CHX(17) ⇔ OCX(13) + CHOX2(36) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C#*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -73.44
S298 (cal/mol*K) = 21.44
G298 (kcal/mol) = -79.83
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CO2X2(142), CHOX2(36); CHX(17), OCX(13); ! Estimated using template [Abstracting;Donating] for rate rule [C#*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta CO2X2(142)+CHX(17)<=>OCX(13)+CHOX2(36) 4.180000e+21 0.000 0.000
550. C2HO2X3(213) ⇔ OCX(13) + CHOX2(36) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -55.96
S298 (cal/mol*K) = -0.35
G298 (kcal/mol) = -55.86
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2HO2X3(213), CHOX2(36); C2HO2X3(213), OCX(13); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2HO2X3(213)<=>OCX(13)+CHOX2(36) 4.220000e+12 0.000 24.857
551. vacantX(3) + C2HO2X2(214) ⇔ OCX(13) + CHOX2(36) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -76.17
S298 (cal/mol*K) = 0.83
G298 (kcal/mol) = -76.41
! Template reaction: Surface_Dissociation ! Flux pairs: C2HO2X2(214), CHOX2(36); C2HO2X2(214), OCX(13); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2HO2X2(214)<=>OCX(13)+CHOX2(36) 1.460000e+24 -0.213 12.978
555. OX(6) + C2H2OX2(207) ⇔ CHOX(37) + CHOX2(36) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.9+17.9+17.9+17.9
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -190.35
S298 (cal/mol*K) = 9.25
G298 (kcal/mol) = -193.10
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H2OX2(207), CHOX2(36); OX(6), CHOX(37); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta OX(6)+C2H2OX2(207)<=>CHOX(37)+CHOX2(36) 8.360000e+21 0.000 0.000
556. CHX(17) + CHO2X2(145) ⇔ CHOX(37) + CHOX2(36) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C#*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -104.18
S298 (cal/mol*K) = 12.22
G298 (kcal/mol) = -107.82
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CHO2X2(145), CHOX2(36); CHX(17), CHOX(37); ! Estimated using template [Abstracting;Donating] for rate rule [C#*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta CHX(17)+CHO2X2(145)<=>CHOX(37)+CHOX2(36) 4.180000e+21 0.000 0.000
559. vacantX(3) + C2H2O2X2(215) ⇔ CHOX(37) + CHOX2(36) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.5+16.6+16.9+17.1
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(20.1743,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -35.26
S298 (cal/mol*K) = 4.27
G298 (kcal/mol) = -36.53
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O2X2(215), CHOX(37); C2H2O2X2(215), CHOX2(36); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O2X2(215)<=>CHOX(37)+CHOX2(36) 4.180000e+21 0.000 4.822
560. OX(6) + C2H2O2X3(133) ⇔ CHOX2(36) + CHO2X2(73) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -40.45
S298 (cal/mol*K) = 11.87
G298 (kcal/mol) = -43.99
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHOX2(36); C2H2O2X3(133), CHO2X2(73); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H2O2X3(133)<=>CHOX2(36)+CHO2X2(73) 3.298000e+21 0.000 0.000
561. CHX(17) + CHO3X3(128) ⇔ CHOX2(36) + CHO2X2(73) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -39.40
S298 (cal/mol*K) = 6.37
G298 (kcal/mol) = -41.29
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(17), CHOX2(36); CHO3X3(128), CHO2X2(73); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHX(17)+CHO3X3(128)<=>CHOX2(36)+CHO2X2(73) 8.800000e+22 0.101 10.134
563. OX(6) + C2H2O2X3(212) ⇔ CHOX2(36) + CHO2X2(73) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -58.52
S298 (cal/mol*K) = 4.98
G298 (kcal/mol) = -60.00
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO2X2(73); C2H2O2X3(212), CHOX2(36); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H2O2X3(212)<=>CHOX2(36)+CHO2X2(73) 3.298000e+21 0.000 0.000
565. O[C]#[Pt](54) + CHO2X3(202) ⇔ CHOX2(36) + CHO2X2(73) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -43.97
S298 (cal/mol*K) = 4.36
G298 (kcal/mol) = -45.26
! Template reaction: Surface_Abstraction ! Flux pairs: O[C]#[Pt](54), CHO2X2(73); CHO2X3(202), CHOX2(36); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O[C]#[Pt](54)+CHO2X3(202)<=>CHOX2(36)+CHO2X2(73) 8.800000e+22 0.101 10.134
567. C2H2O3X4(216) ⇔ CHOX2(36) + CHO2X2(73) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.4-13.9-5.0-0.6
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(507.47,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = 121.29
S298 (cal/mol*K) = 12.94
G298 (kcal/mol) = 117.43
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H2O3X4(216), CHOX2(36); C2H2O3X4(216), CHO2X2(73); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2H2O3X4(216)<=>CHOX2(36)+CHO2X2(73) 4.220000e+12 0.000 121.288
568. vacantX(3) + C2H2O3X3(217) ⇔ CHOX2(36) + CHO2X2(73) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -6.14
S298 (cal/mol*K) = 8.86
G298 (kcal/mol) = -8.78
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O3X3(217), CHOX2(36); C2H2O3X3(217), CHO2X2(73); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O3X3(217)<=>CHOX2(36)+CHO2X2(73) 1.460000e+24 -0.213 12.978
569. vacantX(3) + C2H2O3X3(218) ⇔ CHOX2(36) + CHO2X2(73) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -16.89
S298 (cal/mol*K) = 10.73
G298 (kcal/mol) = -20.09
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O3X3(218), CHO2X2(73); C2H2O3X3(218), CHOX2(36); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O3X3(218)<=>CHOX2(36)+CHO2X2(73) 1.460000e+24 -0.213 12.978
571. OX(6) + C2H2O2X2(134) ⇔ CHOX2(36) + CHO2X(74) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -203.78
S298 (cal/mol*K) = 12.60
G298 (kcal/mol) = -207.54
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H2O2X2(134), CHO2X(74); OX(6), CHOX2(36); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C2H2O2X2(134)<=>CHOX2(36)+CHO2X(74) 4.180000e+21 0.000 0.000
572. CHX(17) + CHO3X2(129) ⇔ CHOX2(36) + CHO2X(74) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C#*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -118.51
S298 (cal/mol*K) = 13.58
G298 (kcal/mol) = -122.55
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CHO3X2(129), CHO2X(74); CHX(17), CHOX2(36); ! Estimated using template [Abstracting;Donating] for rate rule [C#*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta CHX(17)+CHO3X2(129)<=>CHOX2(36)+CHO2X(74) 4.180000e+21 0.000 0.000
575. vacantX(3) + C2H2O3X2(219) ⇔ CHOX2(36) + CHO2X(74) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.0+16.3+16.8+17.0
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(24.8506,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -33.71
S298 (cal/mol*K) = 4.85
G298 (kcal/mol) = -35.15
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O3X2(219), CHO2X(74); C2H2O3X2(219), CHOX2(36); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O3X2(219)<=>CHOX2(36)+CHO2X(74) 4.180000e+21 0.000 5.939
579. vacantX(3) + C2H4O2X2(220) ⇔ CHOX2(36) + O[CH2][Pt](46) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+13.1+14.6+15.4
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(86.6863,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -13.18
S298 (cal/mol*K) = 6.66
G298 (kcal/mol) = -15.17
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4O2X2(220), O[CH2][Pt](46); C2H4O2X2(220), CHOX2(36); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H4O2X2(220)<=>CHOX2(36)+O[CH2][Pt](46) 4.180000e+21 0.000 20.719
580. OX(6) + C2H2OX3(206) ⇔ CHOX2(36) + CHOX2(36) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -21.82
S298 (cal/mol*K) = 12.98
G298 (kcal/mol) = -25.69
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHOX2(36); C2H2OX3(206), CHOX2(36); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H2OX3(206)<=>CHOX2(36)+CHOX2(36) 3.298000e+21 0.000 0.000
581. CHX(17) + CHO2X3(202) ⇔ CHOX2(36) + CHOX2(36) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -43.43
S298 (cal/mol*K) = 4.04
G298 (kcal/mol) = -44.63
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(17), CHOX2(36); CHO2X3(202), CHOX2(36); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHX(17)+CHO2X3(202)<=>CHOX2(36)+CHOX2(36) 8.800000e+22 0.101 10.134
583. C2H2O2X4(221) ⇔ CHOX2(36) + CHOX2(36) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.4-13.9-5.1-0.6
SurfaceArrhenius(A=(4.22e+12,'1/s'), n=0, Ea=(507.779,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = 121.36
S298 (cal/mol*K) = 7.33
G298 (kcal/mol) = 119.18
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H2O2X4(221), CHOX2(36); C2H2O2X4(221), CHOX2(36); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2H2O2X4(221)<=>CHOX2(36)+CHOX2(36) 4.220000e+12 0.000 121.362
584. vacantX(3) + C2H2O2X3(222) ⇔ CHOX2(36) + CHOX2(36) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -8.18
S298 (cal/mol*K) = 7.79
G298 (kcal/mol) = -10.50
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O2X3(222), CHOX2(36); C2H2O2X3(222), CHOX2(36); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O2X3(222)<=>CHOX2(36)+CHOX2(36) 1.460000e+24 -0.213 12.978
588. vacantX(3) + C2H3O2X(224) ⇔ CO2X(12) + CH3X(7) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -14.68
S298 (cal/mol*K) = 12.11
G298 (kcal/mol) = -18.28
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H3O2X(224), CH3X(7); C2H3O2X(224), CO2X(12); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H3O2X(224)<=>CO2X(12)+CH3X(7) 5.140126e+22 0.829 11.366
589. vacantX(3) + C2H3O2X(225) ⇔ CO2X(12) + CH3X(7) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.43
G298 (kcal/mol) = -9.41
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H3O2X(225), CH3X(7); C2H3O2X(225), CO2X(12); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H3O2X(225)<=>CO2X(12)+CH3X(7) 5.140126e+22 0.829 11.366
593. vacantX(3) + CHO3X(226) ⇔ HOX(8) + CO2X(12) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -49.30
S298 (cal/mol*K) = 13.59
G298 (kcal/mol) = -53.35
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: CHO3X(226), HOX(8); CHO3X(226), CO2X(12); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+CHO3X(226)<=>HOX(8)+CO2X(12) 5.140126e+22 0.829 11.366
596. vacantX(3) + C2HO3X(227) ⇔ CO2X(12) + CHOX(37) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -53.16
S298 (cal/mol*K) = 9.83
G298 (kcal/mol) = -56.09
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2HO3X(227), CHOX(37); C2HO3X(227), CO2X(12); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2HO3X(227)<=>CO2X(12)+CHOX(37) 5.140126e+22 0.829 11.366
597. vacantX(3) + C2HO3X(228) ⇔ CO2X(12) + CHOX(37) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -23.92
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = -23.84
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2HO3X(228), CHOX(37); C2HO3X(228), CO2X(12); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2HO3X(228)<=>CO2X(12)+CHOX(37) 5.140126e+22 0.829 11.366
599. OCX(13) + CHO3X(226) ⇔ CO2X(12) + CHO2X(74) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -59.20
S298 (cal/mol*K) = 12.68
G298 (kcal/mol) = -62.98
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: CHO3X(226), CHO2X(74); OCX(13), CO2X(12); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_vdW OCX(13)+CHO3X(226)<=>CO2X(12)+CHO2X(74) 4.180000e+21 0.000 0.000
600. vacantX(3) + C2HO4X(229) ⇔ CO2X(12) + CHO2X(74) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -50.78
S298 (cal/mol*K) = 13.01
G298 (kcal/mol) = -54.66
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2HO4X(229), CHO2X(74); C2HO4X(229), CO2X(12); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2HO4X(229)<=>CO2X(12)+CHO2X(74) 5.140126e+22 0.829 11.366
601. vacantX(3) + C2HO4X(230) ⇔ CO2X(12) + CHO2X(74) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -26.76
S298 (cal/mol*K) = 2.96
G298 (kcal/mol) = -27.64
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2HO4X(230), CHO2X(74); C2HO4X(230), CO2X(12); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2HO4X(230)<=>CO2X(12)+CHO2X(74) 5.140126e+22 0.829 11.366
603. CHO3X(226) + CH2X(16) ⇔ CO2X(12) + O[CH2][Pt](46) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -70.40
S298 (cal/mol*K) = 12.38
G298 (kcal/mol) = -74.09
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: CHO3X(226), CO2X(12); CH2X(16), O[CH2][Pt](46); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_vdW CHO3X(226)+CH2X(16)<=>CO2X(12)+O[CH2][Pt](46) 4.180000e+21 0.000 0.000
605. vacantX(3) + C2H3O3X(231) ⇔ CO2X(12) + O[CH2][Pt](46) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -22.12
S298 (cal/mol*K) = 14.41
G298 (kcal/mol) = -26.41
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H3O3X(231), O[CH2][Pt](46); C2H3O3X(231), CO2X(12); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H3O3X(231)<=>CO2X(12)+O[CH2][Pt](46) 5.140126e+22 0.829 11.366
606. vacantX(3) + C2H3O3X(232) ⇔ CO2X(12) + O[CH2][Pt](46) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -8.63
S298 (cal/mol*K) = 10.10
G298 (kcal/mol) = -11.64
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H3O3X(232), O[CH2][Pt](46); C2H3O3X(232), CO2X(12); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H3O3X(232)<=>CO2X(12)+O[CH2][Pt](46) 5.140126e+22 0.829 11.366
607. vacantX(3) + O[CH]O(166) ⇔ O[CH](O)[Pt](66) Surface_Adsorption_Single
T/[K] 500100015002000
Sticking Coefficient +0.85+0.85+0.85+0.85
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] Euclidian distance = 1.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -53.91
S298 (cal/mol*K) = -37.66
G298 (kcal/mol) = -42.69
! Template reaction: Surface_Adsorption_Single ! Flux pairs: O[CH]O(166), O[CH](O)[Pt](66); vacantX(3), O[CH](O)[Pt](66); ! Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Single vacantX(3)+O[CH]O(166)<=>O[CH](O)[Pt](66) 8.500e-01 0.000 0.000 STICK
608. vacantX(3) + O[CH](O)[Pt](66) ⇔ HX(5) + CH2O2X(79) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+10.1+12.6+13.8
SurfaceArrhenius(A=(3.71e+17,'m^2/(mol*s)'), n=0, Ea=(143.075,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 0.0 to 143.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.37
S298 (cal/mol*K) = -1.72
G298 (kcal/mol) = 34.89
! Template reaction: Surface_Dissociation ! Flux pairs: O[CH](O)[Pt](66), CH2O2X(79); O[CH](O)[Pt](66), HX(5); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 0.0 to 143.1 kJ/mol to match endothermicity of reaction. vacantX(3)+O[CH](O)[Pt](66)<=>HX(5)+CH2O2X(79) 3.710000e+21 0.000 34.196
611. O[O][Pt](43) + CH2OX(47) ⇔ OX(6) + O[CH](O)[Pt](66) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -52.76
S298 (cal/mol*K) = -13.47
G298 (kcal/mol) = -48.75
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(47), O[CH](O)[Pt](66); O[O][Pt](43), OX(6); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction O[O][Pt](43)+CH2OX(47)<=>OX(6)+O[CH](O)[Pt](66) 1.390000e+21 0.101 4.541
612. HOX(8) + CH2O2X(79) ⇔ OX(6) + O[CH](O)[Pt](66) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 24 used for C=*;*OH Exact match found for rate rule [C=*;*OH] Euclidian distance = 0 family: Surface_Abstraction""")
H298 (kcal/mol) = -36.80
S298 (cal/mol*K) = -11.46
G298 (kcal/mol) = -33.39
! Template reaction: Surface_Abstraction ! Flux pairs: CH2O2X(79), O[CH](O)[Pt](66); HOX(8), OX(6); ! From training reaction 24 used for C=*;*OH ! Exact match found for rate rule [C=*;*OH] ! Euclidian distance = 0 ! family: Surface_Abstraction HOX(8)+CH2O2X(79)<=>OX(6)+O[CH](O)[Pt](66) 1.390000e+21 0.101 4.541
614. vacantX(3) + CH3O3X(233) ⇔ OX(6) + O[CH](O)[Pt](66) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+8.1+11.5+13.2
SurfaceArrhenius(A=(1.864e+18,'m^2/(mol*s)'), n=0, Ea=(193.936,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -3.74
S298 (cal/mol*K) = -10.03
G298 (kcal/mol) = -0.75
! Template reaction: Surface_Dissociation ! Flux pairs: CH3O3X(233), O[CH](O)[Pt](66); CH3O3X(233), OX(6); ! From training reaction 36 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+CH3O3X(233)<=>OX(6)+O[CH](O)[Pt](66) 1.864000e+22 0.000 46.352
615. CH3X(7) + OCO.[Pt](190) ⇔ O[CH](O)[Pt](66) + C.[Pt](22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+12.1+14.0+15.0
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(111.923,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -4.42
S298 (cal/mol*K) = 22.15
G298 (kcal/mol) = -11.02
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: OCO.[Pt](190), O[CH](O)[Pt](66); CH3X(7), C.[Pt](22); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW CH3X(7)+OCO.[Pt](190)<=>O[CH](O)[Pt](66)+C.[Pt](22) 8.360000e+21 0.000 26.750
618. CH2O2X(79) + C.[Pt](22) ⇔ CH3X(7) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+11.6+13.9+15.1
SurfaceArrhenius(A=(1.18192e+15,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -31.59
S298 (cal/mol*K) = -23.59
G298 (kcal/mol) = -24.56
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(79), O[CH](O)[Pt](66); C.[Pt](22), CH3X(7); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH2O2X(79)+C.[Pt](22)<=>CH3X(7)+O[CH](O)[Pt](66) 1.181920e+19 0.996 29.506
619. CH2X(16) + OCO.[Pt](190) ⇔ CH3X(7) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -6.73
S298 (cal/mol*K) = -0.26
G298 (kcal/mol) = -6.65
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCO.[Pt](190), O[CH](O)[Pt](66); CH2X(16), CH3X(7); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(16)+OCO.[Pt](190)<=>CH3X(7)+O[CH](O)[Pt](66) 5.909598e+18 0.996 29.506
620. vacantX(3) + vacantX(3) + CC(O)O(234) ⇔ CH3X(7) + O[CH](O)[Pt](66) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -7.08
S298 (cal/mol*K) = -37.61
G298 (kcal/mol) = 4.13
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CC(O)O(234), O[CH](O)[Pt](66); vacantX(3), CH3X(7); vacantX(3), CH3X(7); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+CC(O)O(234)<=>CH3X(7)+O[CH](O)[Pt](66) 1.500e-02 0.000 1.195 STICK
621. vacantX(3) + CC(O)O.[Pt](235) ⇔ CH3X(7) + O[CH](O)[Pt](66) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+11.0+13.2+14.3
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(126.385,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -4.79
G298 (kcal/mol) = 1.43
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CC(O)O.[Pt](235), O[CH](O)[Pt](66); CC(O)O.[Pt](235), CH3X(7); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW vacantX(3)+CC(O)O.[Pt](235)<=>CH3X(7)+O[CH](O)[Pt](66) 4.180000e+21 0.000 30.207
622. [H][H].[Pt](28) + CH2O2X(79) ⇔ HX(5) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [H-H;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -46.10
S298 (cal/mol*K) = -22.77
G298 (kcal/mol) = -39.32
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(79), O[CH](O)[Pt](66); [H][H].[Pt](28), HX(5); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [H-H;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW [H][H].[Pt](28)+CH2O2X(79)<=>HX(5)+O[CH](O)[Pt](66) 5.909598e+18 0.996 29.506
623. vacantX(3) + vacantX(3) + OCO(189) ⇔ HX(5) + O[CH](O)[Pt](66) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.1, n=0, Ea=(65.2212,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -14.78
S298 (cal/mol*K) = -33.06
G298 (kcal/mol) = -4.93
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OCO(189), O[CH](O)[Pt](66); vacantX(3), HX(5); vacantX(3), HX(5); ! Exact match found for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+OCO(189)<=>HX(5)+O[CH](O)[Pt](66) 1.000e-01 0.000 15.588 STICK
624. vacantX(3) + OCO.[Pt](190) ⇔ HX(5) + O[CH](O)[Pt](66) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.8+12.8+14.2+14.9
SurfaceArrhenius(A=(6.90697e+13,'m^2/(mol*s)'), n=0.882871, Ea=(70.8158,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 13 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -1.63
S298 (cal/mol*K) = -3.16
G298 (kcal/mol) = -0.69
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: OCO.[Pt](190), HX(5); OCO.[Pt](190), O[CH](O)[Pt](66); ! From training reaction 13 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW vacantX(3)+OCO.[Pt](190)<=>HX(5)+O[CH](O)[Pt](66) 6.906975e+17 0.883 16.925
625. CH2O2X(79) + CH3X(7) ⇔ CH2X(16) + O[CH](O)[Pt](66) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +18.0+18.0+18.0+18.0
SurfaceArrhenius(A=(9.894e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Abstracting;*-C-H] for rate rule [C=*;*-CH2-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -29.27
S298 (cal/mol*K) = -1.17
G298 (kcal/mol) = -28.92
! Template reaction: Surface_Abstraction ! Flux pairs: CH2O2X(79), O[CH](O)[Pt](66); CH3X(7), CH2X(16); ! Estimated using template [Abstracting;*-C-H] for rate rule [C=*;*-CH2-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction CH2O2X(79)+CH3X(7)<=>CH2X(16)+O[CH](O)[Pt](66) 9.894000e+21 0.000 0.000
627. CHX(17) + OCO.[Pt](190) ⇔ CH2X(16) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#CH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 10.44
S298 (cal/mol*K) = -1.59
G298 (kcal/mol) = 10.92
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCO.[Pt](190), O[CH](O)[Pt](66); CHX(17), CH2X(16); ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#CH] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHX(17)+OCO.[Pt](190)<=>CH2X(16)+O[CH](O)[Pt](66) 5.909598e+18 0.996 29.506
628. vacantX(3) + C2H5O2X(236) ⇔ CH2X(16) + O[CH](O)[Pt](66) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+10.2+12.7+13.9
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(141.428,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 4.99
S298 (cal/mol*K) = 2.19
G298 (kcal/mol) = 4.34
! Template reaction: Surface_Dissociation ! Flux pairs: C2H5O2X(236), O[CH](O)[Pt](66); C2H5O2X(236), CH2X(16); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H5O2X(236)<=>CH2X(16)+O[CH](O)[Pt](66) 4.180000e+21 0.000 33.802
629. CH2X(16) + CH2O2X(79) ⇔ CHX(17) + O[CH](O)[Pt](66) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.1+16.5+17.0+17.2
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(27.3966,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C;*C-H] for rate rule [C=*;*=CH-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -46.45
S298 (cal/mol*K) = 0.15
G298 (kcal/mol) = -46.49
! Template reaction: Surface_Abstraction ! Flux pairs: CH2O2X(79), O[CH](O)[Pt](66); CH2X(16), CHX(17); ! Estimated using template [C;*C-H] for rate rule [C=*;*=CH-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(16)+CH2O2X(79)<=>CHX(17)+O[CH](O)[Pt](66) 8.360000e+21 0.000 6.548
630. CX(15) + OCO.[Pt](190) ⇔ CHX(17) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*$C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -14.79
S298 (cal/mol*K) = -2.87
G298 (kcal/mol) = -13.93
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCO.[Pt](190), O[CH](O)[Pt](66); CX(15), CHX(17); ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*$C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CX(15)+OCO.[Pt](190)<=>CHX(17)+O[CH](O)[Pt](66) 5.909598e+18 0.996 29.506
631. vacantX(3) + C2H4O2X(237) ⇔ CHX(17) + O[CH](O)[Pt](66) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+14.1+15.3+15.8
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(67.8828,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -19.42
S298 (cal/mol*K) = -3.45
G298 (kcal/mol) = -18.40
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4O2X(237), O[CH](O)[Pt](66); C2H4O2X(237), CHX(17); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H4O2X(237)<=>CHX(17)+O[CH](O)[Pt](66) 4.180000e+21 0.000 16.224
633. OO.[Pt](65) + CH2OX(47) ⇔ HOX(8) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [HO-OH;*=C-2R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -38.38
S298 (cal/mol*K) = -1.57
G298 (kcal/mol) = -37.91
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(47), O[CH](O)[Pt](66); OO.[Pt](65), HOX(8); ! Estimated using template [O-R;*=C] for rate rule [HO-OH;*=C-2R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OO.[Pt](65)+CH2OX(47)<=>HOX(8)+O[CH](O)[Pt](66) 5.909598e+18 0.996 29.506
634. H2OX(9) + CH2O2X(79) ⇔ HOX(8) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -14.08
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = -13.08
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(79), O[CH](O)[Pt](66); H2OX(9), HOX(8); ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2OX(9)+CH2O2X(79)<=>HOX(8)+O[CH](O)[Pt](66) 5.909598e+18 0.996 29.506
635. OX(6) + OCO.[Pt](190) ⇔ HOX(8) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Exact match found for rate rule [C-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.80
S298 (cal/mol*K) = 10.03
G298 (kcal/mol) = -2.19
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCO.[Pt](190), O[CH](O)[Pt](66); OX(6), HOX(8); ! From training reaction 21 used for C-R;*=O ! Exact match found for rate rule [C-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(6)+OCO.[Pt](190)<=>HOX(8)+O[CH](O)[Pt](66) 2.810000e+24 -0.101 22.156
636. vacantX(3) + vacantX(3) + OC(O)O(238) ⇔ HOX(8) + O[CH](O)[Pt](66) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.0225, n=0, Ea=(11.7009,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 1.5 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 2.80
S298 (cal/mol*K) = -29.28
G298 (kcal/mol) = 11.52
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OC(O)O(238), O[CH](O)[Pt](66); vacantX(3), HOX(8); vacantX(3), HOX(8); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 1.5 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+OC(O)O(238)<=>HOX(8)+O[CH](O)[Pt](66) 2.250e-02 0.000 2.797 STICK
637. vacantX(3) + OC(O)O.[Pt](239) ⇔ HOX(8) + O[CH](O)[Pt](66) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+9.9+12.6+14.0
SurfaceArrhenius(A=(1.254e+18,'m^2/(mol*s)'), n=0, Ea=(157.871,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-OH;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 16.55
S298 (cal/mol*K) = 4.02
G298 (kcal/mol) = 15.35
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: OC(O)O.[Pt](239), O[CH](O)[Pt](66); OC(O)O.[Pt](239), HOX(8); ! Exact match found for rate rule [C-OH;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dissociation_vdW vacantX(3)+OC(O)O.[Pt](239)<=>HOX(8)+O[CH](O)[Pt](66) 1.254000e+22 0.000 37.732
638. CHX(17) + CH2O2X(79) ⇔ CX(15) + O[CH](O)[Pt](66) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+14.2+15.3+15.9
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(66.4546,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C;*C-H] for rate rule [C=*;*#C-H] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction""")
H298 (kcal/mol) = -21.22
S298 (cal/mol*K) = 1.43
G298 (kcal/mol) = -21.64
! Template reaction: Surface_Abstraction ! Flux pairs: CH2O2X(79), O[CH](O)[Pt](66); CHX(17), CX(15); ! Estimated using template [C;*C-H] for rate rule [C=*;*#C-H] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction CHX(17)+CH2O2X(79)<=>CX(15)+O[CH](O)[Pt](66) 4.180000e+21 0.000 15.883
639. vacantX(3) + C2H3O2X(240) ⇔ CX(15) + O[CH](O)[Pt](66) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+10.5+12.8+14.0
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(137.111,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 3.56
S298 (cal/mol*K) = -7.76
G298 (kcal/mol) = 5.87
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O2X(240), O[CH](O)[Pt](66); C2H3O2X(240), CX(15); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O2X(240)<=>CX(15)+O[CH](O)[Pt](66) 4.180000e+21 0.000 32.770
640. CH2O2X(79) + O[CH2][Pt](46) ⇔ CH2OX(47) + O[CH](O)[Pt](66) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.5+16.7+17.1+17.3
SurfaceArrhenius(A=(7.4258e+17,'m^2/(mol*s)'), n=0, Ea=(22.5998,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C;*C-H] for rate rule [C=*;*-CH-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -34.95
S298 (cal/mol*K) = 1.28
G298 (kcal/mol) = -35.33
! Template reaction: Surface_Abstraction ! Flux pairs: CH2O2X(79), O[CH](O)[Pt](66); O[CH2][Pt](46), CH2OX(47); ! Estimated using average of templates [Abstracting;*-C-H] + [C;*C-H] for rate rule [C=*;*-CH-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2O2X(79)+O[CH2][Pt](46)<=>CH2OX(47)+O[CH](O)[Pt](66) 7.425804e+21 0.000 5.401
642. CHX(17) + OC(O)O.[Pt](239) ⇔ CH2OX(47) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+13.5+15.4+16.4
SurfaceArrhenius(A=(6.11256e+17,'m^2/(mol*s)'), n=0.447345, Ea=(108.076,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-OH;*#CH] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 6.95
S298 (cal/mol*K) = 3.95
G298 (kcal/mol) = 5.78
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OC(O)O.[Pt](239), O[CH](O)[Pt](66); CHX(17), CH2OX(47); ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-OH;*#CH] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHX(17)+OC(O)O.[Pt](239)<=>CH2OX(47)+O[CH](O)[Pt](66) 6.112563e+21 0.447 25.831
643. O[C]#[Pt](54) + OCO.[Pt](190) ⇔ CH2OX(47) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 12.44
S298 (cal/mol*K) = 6.57
G298 (kcal/mol) = 10.49
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCO.[Pt](190), O[CH](O)[Pt](66); O[C]#[Pt](54), CH2OX(47); ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O[C]#[Pt](54)+OCO.[Pt](190)<=>CH2OX(47)+O[CH](O)[Pt](66) 5.909598e+18 0.996 29.506
644. vacantX(3) + C2H5O3X(241) ⇔ CH2OX(47) + O[CH](O)[Pt](66) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+11.2+13.4+14.4
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(122.228,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -1.38
S298 (cal/mol*K) = 7.21
G298 (kcal/mol) = -3.53
! Template reaction: Surface_Dissociation ! Flux pairs: C2H5O3X(241), O[CH](O)[Pt](66); C2H5O3X(241), CH2OX(47); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H5O3X(241)<=>CH2OX(47)+O[CH](O)[Pt](66) 4.180000e+21 0.000 29.213
645. CH2OX(47) + CH2O2X(79) ⇔ O[C]#[Pt](54) + O[CH](O)[Pt](66) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -48.45
S298 (cal/mol*K) = -8.01
G298 (kcal/mol) = -46.06
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(47), O[CH](O)[Pt](66); CH2O2X(79), O[C]#[Pt](54); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2OX(47)+CH2O2X(79)<=>O[C]#[Pt](54)+O[CH](O)[Pt](66) 2.780000e+21 0.101 4.541 DUPLICATE
646. CH2OX(47) + CH2O2X(79) ⇔ O[C]#[Pt](54) + O[CH](O)[Pt](66) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.1+16.4+16.8+17.0
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(24.2987,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C;*C-H] for rate rule [C=*;*=C-H] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction""")
H298 (kcal/mol) = -48.45
S298 (cal/mol*K) = -8.01
G298 (kcal/mol) = -46.06
! Template reaction: Surface_Abstraction ! Flux pairs: CH2O2X(79), O[CH](O)[Pt](66); CH2OX(47), O[C]#[Pt](54); ! Estimated using template [C;*C-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction CH2OX(47)+CH2O2X(79)<=>O[C]#[Pt](54)+O[CH](O)[Pt](66) 4.180000e+21 0.000 5.808 DUPLICATE
647. CX(15) + OC(O)O.[Pt](239) ⇔ O[C]#[Pt](54) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*$C] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.28
S298 (cal/mol*K) = -5.49
G298 (kcal/mol) = -18.64
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OC(O)O.[Pt](239), O[CH](O)[Pt](66); CX(15), O[C]#[Pt](54); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*$C] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CX(15)+OC(O)O.[Pt](239)<=>O[C]#[Pt](54)+O[CH](O)[Pt](66) 4.215000e+24 -0.101 22.156
648. vacantX(3) + C2H4O3X(242) ⇔ O[C]#[Pt](54) + O[CH](O)[Pt](66) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.3
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(10.9558,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -38.32
S298 (cal/mol*K) = -4.03
G298 (kcal/mol) = -37.12
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4O3X(242), O[CH](O)[Pt](66); C2H4O3X(242), O[C]#[Pt](54); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H4O3X(242)<=>O[C]#[Pt](54)+O[CH](O)[Pt](66) 4.180000e+21 0.000 2.618
649. CHOX(37) + CH2O2X(79) ⇔ OCX(13) + O[CH](O)[Pt](66) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+16.8+17.1+17.2
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(15.9166,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C;*C-H] for rate rule [C=*;*-C-H] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction""")
H298 (kcal/mol) = -53.86
S298 (cal/mol*K) = -4.45
G298 (kcal/mol) = -52.54
! Template reaction: Surface_Abstraction ! Flux pairs: CH2O2X(79), O[CH](O)[Pt](66); CHOX(37), OCX(13); ! Estimated using template [C;*C-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction CHOX(37)+CH2O2X(79)<=>OCX(13)+O[CH](O)[Pt](66) 4.180000e+21 0.000 3.804
650. OO[C]#[Pt](91) + CH2OX(47) ⇔ OCX(13) + O[CH](O)[Pt](66) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.7+16.2+16.7+16.9
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(27.5255,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -25.88
S298 (cal/mol*K) = 13.06
G298 (kcal/mol) = -29.77
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: OO[C]#[Pt](91), O[CH](O)[Pt](66); CH2OX(47), OCX(13); ! Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta OO[C]#[Pt](91)+CH2OX(47)<=>OCX(13)+O[CH](O)[Pt](66) 4.180000e+21 0.000 6.579
651. O[C]#[Pt](54) + CH2O2X(79) ⇔ OCX(13) + O[CH](O)[Pt](66) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C=*;R-O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -48.93
S298 (cal/mol*K) = 1.12
G298 (kcal/mol) = -49.26
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O2X(79), O[CH](O)[Pt](66); O[C]#[Pt](54), OCX(13); ! Estimated using template [Abstracting;Donating] for rate rule [C=*;R-O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Beta O[C]#[Pt](54)+CH2O2X(79)<=>OCX(13)+O[CH](O)[Pt](66) 4.180000e+21 0.000 0.000
653. vacantX(3) + C2H3O3X(243) ⇔ OCX(13) + O[CH](O)[Pt](66) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.5+13.0+14.6+15.3
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(87.6901,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -12.85
S298 (cal/mol*K) = -8.57
G298 (kcal/mol) = -10.30
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O3X(243), O[CH](O)[Pt](66); C2H3O3X(243), OCX(13); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O3X(243)<=>OCX(13)+O[CH](O)[Pt](66) 4.180000e+21 0.000 20.958
654. HOX(8) + OCO.[Pt](190) ⇔ H2OX(9) + O[CH](O)[Pt](66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.4+15.7+16.4+16.8
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(43.0714,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -21.92
S298 (cal/mol*K) = 1.90
G298 (kcal/mol) = -22.49
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: OCO.[Pt](190), O[CH](O)[Pt](66); HOX(8), H2OX(9); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW HOX(8)+OCO.[Pt](190)<=>H2OX(9)+O[CH](O)[Pt](66) 8.360000e+21 0.000 10.294
655. CH2OX(47) + CH2O2X(119) ⇔ CHOX(37) + O[CH](O)[Pt](66) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -105.36
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -104.09
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O2X(119), O[CH](O)[Pt](66); CH2OX(47), CHOX(37); ! Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta CH2OX(47)+CH2O2X(119)<=>CHOX(37)+O[CH](O)[Pt](66) 4.180000e+21 0.000 0.000
656. CH2OX(47) + CH2O2X(79) ⇔ CHOX(37) + O[CH](O)[Pt](66) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C=*;R-O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -43.51
S298 (cal/mol*K) = -2.44
G298 (kcal/mol) = -42.78
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O2X(79), O[CH](O)[Pt](66); CH2OX(47), CHOX(37); ! Estimated using template [Abstracting;Donating] for rate rule [C=*;R-O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Beta CH2OX(47)+CH2O2X(79)<=>CHOX(37)+O[CH](O)[Pt](66) 4.180000e+21 0.000 0.000
659. CH2OX(31) + CH2O2X(79) ⇔ CHOX(37) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -55.48
S298 (cal/mol*K) = -7.90
G298 (kcal/mol) = -53.12
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(79), O[CH](O)[Pt](66); CH2OX(31), CHOX(37); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(31)+CH2O2X(79)<=>CHOX(37)+O[CH](O)[Pt](66) 5.909598e+18 0.996 29.506
660. OCX(13) + OCO.[Pt](190) ⇔ CHOX(37) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 17.86
S298 (cal/mol*K) = 3.01
G298 (kcal/mol) = 16.96
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCO.[Pt](190), O[CH](O)[Pt](66); OCX(13), CHOX(37); ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OCX(13)+OCO.[Pt](190)<=>CHOX(37)+O[CH](O)[Pt](66) 5.909598e+18 0.996 29.506
661. vacantX(3) + vacantX(3) + C2H4O3(244) ⇔ CHOX(37) + O[CH](O)[Pt](66) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -30.30
S298 (cal/mol*K) = -38.79
G298 (kcal/mol) = -18.74
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(244), O[CH](O)[Pt](66); vacantX(3), CHOX(37); vacantX(3), CHOX(37); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+C2H4O3(244)<=>CHOX(37)+O[CH](O)[Pt](66) 1.500e-02 0.000 1.195 STICK
662. vacantX(3) + C2H4O3X(245) ⇔ CHOX(37) + O[CH](O)[Pt](66) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.6+13.6+15.0+15.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(76.5414,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -16.55
S298 (cal/mol*K) = -5.48
G298 (kcal/mol) = -14.91
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4O3X(245), O[CH](O)[Pt](66); C2H4O3X(245), CHOX(37); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW vacantX(3)+C2H4O3X(245)<=>CHOX(37)+O[CH](O)[Pt](66) 4.180000e+21 0.000 18.294
663. CHO2X2(73) + O[CH](O)[Pt](66) ⇔ CH2OX(47) + CH2O3X2(135) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -10.20
S298 (cal/mol*K) = -6.53
G298 (kcal/mol) = -8.26
! Template reaction: Surface_Abstraction ! Flux pairs: O[CH](O)[Pt](66), CH2OX(47); CHO2X2(73), CH2O3X2(135); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHO2X2(73)+O[CH](O)[Pt](66)<=>CH2OX(47)+CH2O3X2(135) 2.780000e+21 0.101 4.541
664. CH2O2X(79) + CH2O2X2(57) ⇔ CHO2X2(73) + O[CH](O)[Pt](66) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.1+15.4+16.1+16.5
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(42.8919,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C;*C-H] for rate rule [C=*;*-C-H] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction""")
H298 (kcal/mol) = -36.44
S298 (cal/mol*K) = 4.03
G298 (kcal/mol) = -37.64
! Template reaction: Surface_Abstraction ! Flux pairs: CH2O2X(79), O[CH](O)[Pt](66); CH2O2X2(57), CHO2X2(73); ! Estimated using template [C;*C-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction CH2O2X(79)+CH2O2X2(57)<=>CHO2X2(73)+O[CH](O)[Pt](66) 4.180000e+21 0.000 10.251
665. COX2(246) + OC(O)O.[Pt](239) ⇔ CHO2X2(73) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 13.84
S298 (cal/mol*K) = 0.34
G298 (kcal/mol) = 13.73
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OC(O)O.[Pt](239), O[CH](O)[Pt](66); COX2(246), CHO2X2(73); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW COX2(246)+OC(O)O.[Pt](239)<=>CHO2X2(73)+O[CH](O)[Pt](66) 4.215000e+24 -0.101 22.156
666. vacantX(3) + C2H4O4X2(247) ⇔ CHO2X2(73) + O[CH](O)[Pt](66) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.2+14.3
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(127.692,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 0.43
S298 (cal/mol*K) = 1.95
G298 (kcal/mol) = -0.15
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4O4X2(247), O[CH](O)[Pt](66); C2H4O4X2(247), CHO2X2(73); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H4O4X2(247)<=>CHO2X2(73)+O[CH](O)[Pt](66) 4.180000e+21 0.000 30.519
667. CH2OX(47) + CH2O3X(154) ⇔ CHO2X(74) + O[CH](O)[Pt](66) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -119.69
S298 (cal/mol*K) = -2.91
G298 (kcal/mol) = -118.83
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O3X(154), O[CH](O)[Pt](66); CH2OX(47), CHO2X(74); ! Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta CH2OX(47)+CH2O3X(154)<=>CHO2X(74)+O[CH](O)[Pt](66) 4.180000e+21 0.000 0.000
668. CH2O2X(79) + CH2O2X(79) ⇔ CHO2X(74) + O[CH](O)[Pt](66) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.9+17.9+17.9+17.9
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C=*;R-O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -93.33
S298 (cal/mol*K) = -0.37
G298 (kcal/mol) = -93.22
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O2X(79), O[CH](O)[Pt](66); CH2O2X(79), CHO2X(74); ! Estimated using template [Abstracting;Donating] for rate rule [C=*;R-O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta CH2O2X(79)+CH2O2X(79)<=>CHO2X(74)+O[CH](O)[Pt](66) 8.360000e+21 0.000 0.000
670. CHO2X(74) + O[CH](O)[Pt](66) ⇔ CO2X(12) + OCO.[Pt](190) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+11.3+13.4+14.5
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(121.08,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-O-H] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 5.27
S298 (cal/mol*K) = 4.93
G298 (kcal/mol) = 3.80
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: O[CH](O)[Pt](66), OCO.[Pt](190); CHO2X(74), CO2X(12); ! Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-O-H] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW CHO2X(74)+O[CH](O)[Pt](66)<=>CO2X(12)+OCO.[Pt](190) 4.180000e+21 0.000 28.939
671. CH2OX(47) + CH2O3X(155) ⇔ CHO2X(74) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -4.60
S298 (cal/mol*K) = -2.87
G298 (kcal/mol) = -3.74
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(155), O[CH](O)[Pt](66); CH2OX(47), CHO2X(74); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(47)+CH2O3X(155)<=>CHO2X(74)+O[CH](O)[Pt](66) 5.909598e+18 0.996 29.506
672. CH2O2X(58) + CH2O2X(79) ⇔ CHO2X(74) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -49.52
S298 (cal/mol*K) = -8.43
G298 (kcal/mol) = -47.01
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(79), O[CH](O)[Pt](66); CH2O2X(58), CHO2X(74); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2O2X(58)+CH2O2X(79)<=>CHO2X(74)+O[CH](O)[Pt](66) 2.954799e+18 0.996 29.506
673. OCX(13) + OC(O)O.[Pt](239) ⇔ CHO2X(74) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+11.5+13.8+15.0
SurfaceArrhenius(A=(8.8644e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 6.65
S298 (cal/mol*K) = 3.11
G298 (kcal/mol) = 5.73
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OC(O)O.[Pt](239), O[CH](O)[Pt](66); OCX(13), CHO2X(74); ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW OCX(13)+OC(O)O.[Pt](239)<=>CHO2X(74)+O[CH](O)[Pt](66) 8.864397e+18 0.996 29.506
674. vacantX(3) + vacantX(3) + C2H4O4(248) ⇔ CHO2X(74) + O[CH](O)[Pt](66) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -26.21
S298 (cal/mol*K) = -35.41
G298 (kcal/mol) = -15.65
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O4(248), O[CH](O)[Pt](66); vacantX(3), CHO2X(74); vacantX(3), CHO2X(74); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+C2H4O4(248)<=>CHO2X(74)+O[CH](O)[Pt](66) 1.500e-02 0.000 1.195 STICK
675. vacantX(3) + C2H4O4X(249) ⇔ CHO2X(74) + O[CH](O)[Pt](66) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+13.0+14.5+15.3
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(88.8821,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -12.45
S298 (cal/mol*K) = -2.11
G298 (kcal/mol) = -11.82
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4O4X(249), O[CH](O)[Pt](66); C2H4O4X(249), CHO2X(74); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW vacantX(3)+C2H4O4X(249)<=>CHO2X(74)+O[CH](O)[Pt](66) 4.180000e+21 0.000 21.243
677. O[CH2][Pt](46) + O[CH](O)[Pt](66) ⇔ CH2OX(31) + OCO.[Pt](190) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+10.1+12.6+13.9
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(143.156,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-O-H] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 13.02
S298 (cal/mol*K) = 8.18
G298 (kcal/mol) = 10.59
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: O[CH](O)[Pt](66), OCO.[Pt](190); O[CH2][Pt](46), CH2OX(31); ! Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-O-H] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW O[CH2][Pt](46)+O[CH](O)[Pt](66)<=>CH2OX(31)+OCO.[Pt](190) 4.180000e+21 0.000 34.215
678. CH2OX(47) + OCO.[Pt](190) ⇔ O[CH2][Pt](46) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.06
S298 (cal/mol*K) = -2.72
G298 (kcal/mol) = -0.25
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCO.[Pt](190), O[CH](O)[Pt](66); CH2OX(47), O[CH2][Pt](46); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(47)+OCO.[Pt](190)<=>O[CH2][Pt](46)+O[CH](O)[Pt](66) 5.909598e+18 0.996 29.506 DUPLICATE
679. CH2O2X(79) + CO.[Pt](45) ⇔ O[CH2][Pt](46) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+11.5+13.8+15.0
SurfaceArrhenius(A=(8.8644e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -38.87
S298 (cal/mol*K) = 6.08
G298 (kcal/mol) = -40.68
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(79), O[CH](O)[Pt](66); CO.[Pt](45), O[CH2][Pt](46); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH2O2X(79)+CO.[Pt](45)<=>O[CH2][Pt](46)+O[CH](O)[Pt](66) 8.864397e+18 0.996 29.506
680. CH2X(16) + OC(O)O.[Pt](239) ⇔ O[CH2][Pt](46) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+11.5+13.8+15.0
SurfaceArrhenius(A=(8.8644e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -4.55
S298 (cal/mol*K) = 2.82
G298 (kcal/mol) = -5.39
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OC(O)O.[Pt](239), O[CH](O)[Pt](66); CH2X(16), O[CH2][Pt](46); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH2X(16)+OC(O)O.[Pt](239)<=>O[CH2][Pt](46)+O[CH](O)[Pt](66) 8.864397e+18 0.996 29.506
681. CH2OX(47) + OCO.[Pt](190) ⇔ O[CH2][Pt](46) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.06
S298 (cal/mol*K) = -2.72
G298 (kcal/mol) = -0.25
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCO.[Pt](190), O[CH](O)[Pt](66); CH2OX(47), O[CH2][Pt](46); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(47)+OCO.[Pt](190)<=>O[CH2][Pt](46)+O[CH](O)[Pt](66) 5.909598e+18 0.996 29.506 DUPLICATE
682. vacantX(3) + vacantX(3) + OCC(O)O(250) ⇔ O[CH2][Pt](46) + O[CH](O)[Pt](66) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -15.16
S298 (cal/mol*K) = -36.40
G298 (kcal/mol) = -4.31
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OCC(O)O(250), O[CH](O)[Pt](66); vacantX(3), O[CH2][Pt](46); vacantX(3), O[CH2][Pt](46); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+OCC(O)O(250)<=>O[CH2][Pt](46)+O[CH](O)[Pt](66) 1.500e-02 0.000 1.195 STICK
683. vacantX(3) + C2H6O3X(251) ⇔ O[CH2][Pt](46) + O[CH](O)[Pt](66) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.3+14.1+15.0
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(102.038,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -8.08
S298 (cal/mol*K) = -3.57
G298 (kcal/mol) = -7.02
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H6O3X(251), O[CH](O)[Pt](66); C2H6O3X(251), O[CH2][Pt](46); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW vacantX(3)+C2H6O3X(251)<=>O[CH2][Pt](46)+O[CH](O)[Pt](66) 4.180000e+21 0.000 24.388
685. CH2OX2(30) + CH2O2X(79) ⇔ CHOX2(36) + O[CH](O)[Pt](66) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.2+17.4+17.5
SurfaceArrhenius(A=(7.4258e+17,'m^2/(mol*s)'), n=0, Ea=(13.2688,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C;*C-H] for rate rule [C=*;*-CH-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -47.00
S298 (cal/mol*K) = 4.72
G298 (kcal/mol) = -48.41
! Template reaction: Surface_Abstraction ! Flux pairs: CH2O2X(79), O[CH](O)[Pt](66); CH2OX2(30), CHOX2(36); ! Estimated using average of templates [Abstracting;*-C-H] + [C;*C-H] for rate rule [C=*;*-CH-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2OX2(30)+CH2O2X(79)<=>CHOX2(36)+O[CH](O)[Pt](66) 7.425804e+21 0.000 3.171
686. COX2(246) + OCO.[Pt](190) ⇔ CHOX2(36) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 19.86
S298 (cal/mol*K) = 2.65
G298 (kcal/mol) = 19.08
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCO.[Pt](190), O[CH](O)[Pt](66); COX2(246), CHOX2(36); ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW COX2(246)+OCO.[Pt](190)<=>CHOX2(36)+O[CH](O)[Pt](66) 5.909598e+18 0.996 29.506
687. vacantX(3) + C2H4O3X2(252) ⇔ CHOX2(36) + O[CH](O)[Pt](66) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+12.4+14.1+15.0
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(99.7607,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -8.84
S298 (cal/mol*K) = 0.99
G298 (kcal/mol) = -9.14
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4O3X2(252), O[CH](O)[Pt](66); C2H4O3X2(252), CHOX2(36); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H4O3X2(252)<=>CHOX2(36)+O[CH](O)[Pt](66) 4.180000e+21 0.000 23.843
689. CHO2X(114) + CH2O2X(79) ⇔ CO2X(12) + O[CH](O)[Pt](66) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-C-H] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -55.05
S298 (cal/mol*K) = 10.69
G298 (kcal/mol) = -58.24
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: CH2O2X(79), O[CH](O)[Pt](66); CHO2X(114), CO2X(12); ! Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-C-H] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_vdW CHO2X(114)+CH2O2X(79)<=>CO2X(12)+O[CH](O)[Pt](66) 4.180000e+21 0.000 0.000
690. CHO3X(226) + CH2OX(47) ⇔ CO2X(12) + O[CH](O)[Pt](66) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -63.25
S298 (cal/mol*K) = 6.17
G298 (kcal/mol) = -65.08
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: CHO3X(226), O[CH](O)[Pt](66); CH2OX(47), CO2X(12); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_vdW CHO3X(226)+CH2OX(47)<=>CO2X(12)+O[CH](O)[Pt](66) 4.180000e+21 0.000 0.000
691. CHO2X(74) + CH2O2X(79) ⇔ CO2X(12) + O[CH](O)[Pt](66) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.7+17.2+17.3+17.4
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(8.40288,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-O-H] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -30.74
S298 (cal/mol*K) = 3.49
G298 (kcal/mol) = -31.78
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: CH2O2X(79), O[CH](O)[Pt](66); CHO2X(74), CO2X(12); ! Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-O-H] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_vdW CHO2X(74)+CH2O2X(79)<=>CO2X(12)+O[CH](O)[Pt](66) 4.180000e+21 0.000 2.008
692. vacantX(3) + C2H3O4X(253) ⇔ CO2X(12) + O[CH](O)[Pt](66) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -15.45
S298 (cal/mol*K) = 12.26
G298 (kcal/mol) = -19.10
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H3O4X(253), O[CH](O)[Pt](66); C2H3O4X(253), CO2X(12); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H3O4X(253)<=>CO2X(12)+O[CH](O)[Pt](66) 5.140126e+22 0.829 11.366
693. vacantX(3) + C2H3O4X(254) ⇔ CO2X(12) + O[CH](O)[Pt](66) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -8.13
S298 (cal/mol*K) = 4.68
G298 (kcal/mol) = -9.52
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H3O4X(254), O[CH](O)[Pt](66); C2H3O4X(254), CO2X(12); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H3O4X(254)<=>CO2X(12)+O[CH](O)[Pt](66) 5.140126e+22 0.829 11.366
694. O[CH](O)[Pt](66) + O[CH](O)[Pt](66) ⇔ CH2O2X(58) + OCO.[Pt](190) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.2+13.5+15.0+15.7
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(83.9042,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-O-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -7.80
S298 (cal/mol*K) = 9.50
G298 (kcal/mol) = -10.63
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: O[CH](O)[Pt](66), OCO.[Pt](190); O[CH](O)[Pt](66), CH2O2X(58); ! Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-O-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_double_vdW O[CH](O)[Pt](66)+O[CH](O)[Pt](66)<=>CH2O2X(58)+OCO.[Pt](190) 8.360000e+21 0.000 20.054
695. CH2OX(47) + OC(O)O.[Pt](239) ⇔ O[CH](O)[Pt](66) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+11.5+13.8+15.0
SurfaceArrhenius(A=(8.8644e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 2.61
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = 3.62
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OC(O)O.[Pt](239), O[CH](O)[Pt](66); CH2OX(47), O[CH](O)[Pt](66); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH2OX(47)+OC(O)O.[Pt](239)<=>O[CH](O)[Pt](66)+O[CH](O)[Pt](66) 8.864397e+18 0.996 29.506
696. CH2O2X(79) + OCO.[Pt](190) ⇔ O[CH](O)[Pt](66) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -36.00
S298 (cal/mol*K) = -1.44
G298 (kcal/mol) = -35.58
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCO.[Pt](190), O[CH](O)[Pt](66); CH2O2X(79), O[CH](O)[Pt](66); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2O2X(79)+OCO.[Pt](190)<=>O[CH](O)[Pt](66)+O[CH](O)[Pt](66) 5.909598e+18 0.996 29.506
697. vacantX(3) + vacantX(3) + OC(O)C(O)O(255) ⇔ O[CH](O)[Pt](66) + O[CH](O)[Pt](66) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -11.95
S298 (cal/mol*K) = -35.72
G298 (kcal/mol) = -1.31
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OC(O)C(O)O(255), O[CH](O)[Pt](66); vacantX(3), O[CH](O)[Pt](66); vacantX(3), O[CH](O)[Pt](66); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+OC(O)C(O)O(255)<=>O[CH](O)[Pt](66)+O[CH](O)[Pt](66) 1.500e-02 0.000 1.195 STICK
698. vacantX(3) + C2H6O4X(256) ⇔ O[CH](O)[Pt](66) + O[CH](O)[Pt](66) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+11.8+13.7+14.7
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(111.693,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -4.88
S298 (cal/mol*K) = -2.89
G298 (kcal/mol) = -4.02
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H6O4X(256), O[CH](O)[Pt](66); C2H6O4X(256), O[CH](O)[Pt](66); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW vacantX(3)+C2H6O4X(256)<=>O[CH](O)[Pt](66)+O[CH](O)[Pt](66) 4.180000e+21 0.000 26.695
699. H2O(10) + [CH2](18) ⇔ CO(44) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.8
Arrhenius(A=(143764,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -92.97
S298 (cal/mol*K) = -32.88
G298 (kcal/mol) = -83.18
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: [CH2](18), CO(44); H2O(10), CO(44); ! Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_carbene H2O(10)+[CH2](18)<=>CO(44) 1.437638e+11 0.444 -1.216
700. [OH](42) + [CH3](19) ⇔ CO(44) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] family: R_Recombination""")
H298 (kcal/mol) = -92.24
S298 (cal/mol*K) = -33.04
G298 (kcal/mol) = -82.40
! Template reaction: R_Recombination ! Flux pairs: [OH](42), CO(44); [CH3](19), CO(44); ! Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] ! family: R_Recombination [OH](42)+[CH3](19)<=>CO(44) 6.030000e+13 0.000 0.000
701. [H](20) + C[O](257) ⇔ CO(44) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(2.80515e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O""")
H298 (kcal/mol) = -105.19
S298 (cal/mol*K) = -24.49
G298 (kcal/mol) = -97.90
! Template reaction: R_Recombination ! Flux pairs: [H](20), CO(44); C[O](257), CO(44); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O [H](20)+C[O](257)<=>CO(44) 2.805150e+12 0.315 0.000
702. [H](20) + [CH2]O(183) ⇔ CO(44) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O""")
H298 (kcal/mol) = -96.49
S298 (cal/mol*K) = -28.20
G298 (kcal/mol) = -88.09
! Template reaction: R_Recombination ! Flux pairs: [CH2]O(183), CO(44); [H](20), CO(44); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O [H](20)+[CH2]O(183)<=>CO(44) 7.882130e+12 0.315 0.000
703. [O]O(21) + C[O](257) ⇔ O2(2) + CO(44) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.1+5.1+5.1
Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 200 CH3O-2 + HO2_r12 <=> CH3OH_p + O2 in H_Abstraction/training This reaction matched rate rule [O/H/NonDeC;O2b] family: H_Abstraction""")
H298 (kcal/mol) = -55.94
S298 (cal/mol*K) = -2.73
G298 (kcal/mol) = -55.13
! Template reaction: H_Abstraction ! Flux pairs: [O]O(21), O2(2); C[O](257), CO(44); ! Matched reaction 200 CH3O-2 + HO2_r12 <=> CH3OH_p + O2 in H_Abstraction/training ! This reaction matched rate rule [O/H/NonDeC;O2b] ! family: H_Abstraction [O]O(21)+C[O](257)<=>O2(2)+CO(44) 1.400000e+11 0.000 0.000
704. O2(2) + CO(44) ⇔ [O]O(21) + [CH2]O(183) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.8-3.9-0.1+1.9
Arrhenius(A=(360000,'cm^3/(mol*s)'), n=2.27, Ea=(46800.6,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 199 CH4O + O2 <=> CH2OH_p + HO2 in H_Abstraction/training This reaction matched rate rule [C/H3/O;O2b] family: H_Abstraction Ea raised from 178.9 to 195.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.24
S298 (cal/mol*K) = 6.44
G298 (kcal/mol) = 45.32
! Template reaction: H_Abstraction ! Flux pairs: O2(2), [O]O(21); CO(44), [CH2]O(183); ! Matched reaction 199 CH4O + O2 <=> CH2OH_p + HO2 in H_Abstraction/training ! This reaction matched rate rule [C/H3/O;O2b] ! family: H_Abstraction ! Ea raised from 178.9 to 195.8 kJ/mol to match endothermicity of reaction. O2(2)+CO(44)<=>[O]O(21)+[CH2]O(183) 3.600000e+05 2.270 46.801
707. CO2(11) + CO(44) ⇔ C2H4O3(258) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.3-13.4-7.1-3.9
Arrhenius(A=(2.39447e-07,'m^3/(mol*s)'), n=3.39053, Ea=(323.923,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_5CbCdCsHN->Cs_N-4CbCdCsHN->Cs',), comment="""Estimated from node Root_5CbCdCsHN->Cs_N-4CbCdCsHN->Cs Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = 11.49
S298 (cal/mol*K) = -33.67
G298 (kcal/mol) = 21.52
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CO2(11), C2H4O3(258); CO(44), C2H4O3(258); ! Estimated from node Root_5CbCdCsHN->Cs_N-4CbCdCsHN->Cs ! Multiplied by reaction path degeneracy 6.0 CO2(11)+CO(44)<=>C2H4O3(258) 2.394468e-01 3.391 77.419
708. CO2(11) + CO(44) ⇔ C2H4O3(198) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.5-10.0-3.9-0.8
Arrhenius(A=(0.01228,'m^3/(mol*s)'), n=2.86279, Ea=(318.652,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=5.3453611489250746e-05, var=2.530939774000289, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-5CbCdCsHN->Cs_N-4CbCdCsHN->H_Ext-4CsN-R',), comment="""Estimated from node Root_N-5CbCdCsHN->Cs_N-4CbCdCsHN->H_Ext-4CsN-R Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = 5.39
S298 (cal/mol*K) = -30.63
G298 (kcal/mol) = 14.52
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CO2(11), C2H4O3(198); CO(44), C2H4O3(198); ! Estimated from node Root_N-5CbCdCsHN->Cs_N-4CbCdCsHN->H_Ext-4CsN-R ! Multiplied by reaction path degeneracy 6.0 CO2(11)+CO(44)<=>C2H4O3(198) 1.228002e+04 2.863 76.160
709. CHO2(104) + C[O](257) ⇔ CO2(11) + CO(44) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_5R!H->C',), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_5R!H->C""")
H298 (kcal/mol) = -103.21
S298 (cal/mol*K) = -6.25
G298 (kcal/mol) = -101.35
! Template reaction: Disproportionation ! Flux pairs: C[O](257), CO(44); CHO2(104), CO2(11); ! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_5R!H->C CHO2(104)+C[O](257)<=>CO2(11)+CO(44) 2.410000e+13 0.000 0.000
710. CHO2(104) + [CH2]O(183) ⇔ CO2(11) + CO(44) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_N-5R!H->C',), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_N-5R!H->C""")
H298 (kcal/mol) = -94.51
S298 (cal/mol*K) = -9.96
G298 (kcal/mol) = -91.54
! Template reaction: Disproportionation ! Flux pairs: CHO2(104), CO2(11); [CH2]O(183), CO(44); ! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_N-5R!H->C CHO2(104)+[CH2]O(183)<=>CO2(11)+CO(44) 4.820000e+12 0.000 0.000
711. CHO2(105) + C[O](257) ⇔ CO2(11) + CO(44) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.5+5.6+5.7
Arrhenius(A=(9445.08,'m^3/(mol*s)'), n=0.508694, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.8021051701158732, var=30.01095873466917, Tref=1000.0, N=45, data_mean=0.0, correlation='Root_Ext-1R!H-R',), comment="""Estimated from node Root_Ext-1R!H-R""")
H298 (kcal/mol) = -116.65
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -114.52
! Template reaction: Disproportionation ! Flux pairs: CHO2(105), CO2(11); C[O](257), CO(44); ! Estimated from node Root_Ext-1R!H-R CHO2(105)+C[O](257)<=>CO2(11)+CO(44) 9.445080e+09 0.509 0.000
712. CHO2(105) + [CH2]O(183) ⇔ CO2(11) + CO(44) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.5+5.6+5.7
Arrhenius(A=(13564.2,'m^3/(mol*s)'), n=0.470009, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.1185860084328203, var=34.56885654617875, Tref=1000.0, N=33, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O',), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O""")
H298 (kcal/mol) = -107.95
S298 (cal/mol*K) = -10.86
G298 (kcal/mol) = -104.71
! Template reaction: Disproportionation ! Flux pairs: CHO2(105), CO2(11); [CH2]O(183), CO(44); ! Estimated from node Root_Ext-1R!H-R_N-4R->O CHO2(105)+[CH2]O(183)<=>CO2(11)+CO(44) 1.356420e+10 0.470 0.000
713. C[O](257) + O[CH]O(166) ⇔ CH2O2(56) + CO(44) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_5R!H->C',), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_5R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -96.51
S298 (cal/mol*K) = -4.47
G298 (kcal/mol) = -95.18
! Template reaction: Disproportionation ! Flux pairs: C[O](257), CO(44); O[CH]O(166), CH2O2(56); ! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_5R!H->C ! Multiplied by reaction path degeneracy 2.0 C[O](257)+O[CH]O(166)<=>CH2O2(56)+CO(44) 4.820000e+13 0.000 0.000
714. [CH2]O(183) + O[CH]O(166) ⇔ CH2O2(56) + CO(44) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.64e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_N-5R!H->C',), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_N-5R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -87.81
S298 (cal/mol*K) = -8.18
G298 (kcal/mol) = -85.37
! Template reaction: Disproportionation ! Flux pairs: O[CH]O(166), CH2O2(56); [CH2]O(183), CO(44); ! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_N-5R!H->C ! Multiplied by reaction path degeneracy 2.0 [CH2]O(183)+O[CH]O(166)<=>CH2O2(56)+CO(44) 9.640000e+12 0.000 0.000
715. C[O](257) + [O]CO(167) ⇔ CH2O2(56) + CO(44) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+6.0
Arrhenius(A=(18890.2,'m^3/(mol*s)'), n=0.508694, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.8021051701158732, var=30.01095873466917, Tref=1000.0, N=45, data_mean=0.0, correlation='Root_Ext-1R!H-R',), comment="""Estimated from node Root_Ext-1R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -102.98
S298 (cal/mol*K) = -2.00
G298 (kcal/mol) = -102.39
! Template reaction: Disproportionation ! Flux pairs: [O]CO(167), CH2O2(56); C[O](257), CO(44); ! Estimated from node Root_Ext-1R!H-R ! Multiplied by reaction path degeneracy 2.0 C[O](257)+[O]CO(167)<=>CH2O2(56)+CO(44) 1.889016e+10 0.509 0.000
716. [CH2]O(183) + [O]CO(167) ⇔ CH2O2(56) + CO(44) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(27128.4,'m^3/(mol*s)'), n=0.470009, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.1185860084328203, var=34.56885654617875, Tref=1000.0, N=33, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O',), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -94.28
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = -92.58
! Template reaction: Disproportionation ! Flux pairs: [O]CO(167), CH2O2(56); [CH2]O(183), CO(44); ! Estimated from node Root_Ext-1R!H-R_N-4R->O ! Multiplied by reaction path degeneracy 2.0 [CH2]O(183)+[O]CO(167)<=>CH2O2(56)+CO(44) 2.712840e+10 0.470 0.000
721. OX(6) + CH2O2X(58) ⇔ O[O][Pt](43) + CHOX(37) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.3+8.2+12.1+14.0
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(221.995,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 53.06
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = 52.17
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), CHOX(37); OX(6), O[O][Pt](43); ! Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW OX(6)+CH2O2X(58)<=>O[O][Pt](43)+CHOX(37) 1.405000e+24 -0.101 53.058
723. OX(6) + CH2O2X(58) ⇔ HX(5) + CHO3X(259) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.8+4.0+9.2+11.8
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(302.911,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 72.40
S298 (cal/mol*K) = 0.84
G298 (kcal/mol) = 72.15
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), CHO3X(259); OX(6), HX(5); ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW OX(6)+CH2O2X(58)<=>HX(5)+CHO3X(259) 2.391307e+24 -0.188 72.397
724. CH3X(7) + OC[O][Pt](184) ⇔ CH2O2X(58) + C.[Pt](22) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.7+16.3+16.9+17.1
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(30.4237,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-C-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -26.60
S298 (cal/mol*K) = 34.22
G298 (kcal/mol) = -36.80
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OC[O][Pt](184), CH2O2X(58); CH3X(7), C.[Pt](22); ! Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-C-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_double_vdW CH3X(7)+OC[O][Pt](184)<=>CH2O2X(58)+C.[Pt](22) 8.360000e+21 0.000 7.271
725. CH2X(16) + OC[O][Pt](184) ⇔ CH2O2X(58) + CH3X(7) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+17.1+17.4+17.5
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(15.5911,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-C-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -28.91
S298 (cal/mol*K) = 11.81
G298 (kcal/mol) = -32.43
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: OC[O][Pt](184), CH2O2X(58); CH2X(16), CH3X(7); ! Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-C-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_vdW CH2X(16)+OC[O][Pt](184)<=>CH2O2X(58)+CH3X(7) 8.360000e+21 0.000 3.726
726. HOX(8) + C2H4OX(116) ⇔ CH2O2X(58) + CH3X(7) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.4+15.5+16.2+16.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(40.6142,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -22.55
S298 (cal/mol*K) = -3.92
G298 (kcal/mol) = -21.38
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4OX(116), CH2O2X(58); HOX(8), CH3X(7); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW HOX(8)+C2H4OX(116)<=>CH2O2X(58)+CH3X(7) 4.180000e+21 0.000 9.707
729. vacantX(3) + C2H5O2X(260) ⇔ CH2O2X(58) + CH3X(7) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -20.25
S298 (cal/mol*K) = 1.25
G298 (kcal/mol) = -20.63
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H5O2X(260), CH3X(7); C2H5O2X(260), CH2O2X(58); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H5O2X(260)<=>CH2O2X(58)+CH3X(7) 5.140126e+22 0.829 11.366
730. vacantX(3) + C2H5O2X(261) ⇔ CH2O2X(58) + CH3X(7) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -17.58
S298 (cal/mol*K) = 7.85
G298 (kcal/mol) = -19.92
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H5O2X(261), CH3X(7); C2H5O2X(261), CH2O2X(58); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H5O2X(261)<=>CH2O2X(58)+CH3X(7) 5.140126e+22 0.829 11.366
731. HX(5) + CH2O2X(58) ⇔ vacantX(3) + OC[O][Pt](184) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+14.0+15.8+16.7
SurfaceArrhenius(A=(2.122e+19,'m^2/(mol*s)'), n=0, Ea=(1.04964,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 20 HCOOH* + H* <=> CH3O2_2* + X_5 in Surface_Dissociation_Beta_vdW/training This reaction matched rate rule [C-H;VacantSite] family: Surface_Dissociation_Beta_vdW metal: None Ea raised from 100.3 to 101.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.81
S298 (cal/mol*K) = -8.91
G298 (kcal/mol) = 26.47
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: HX(5), OC[O][Pt](184); CH2O2X(58), OC[O][Pt](184); ! Matched reaction 20 HCOOH* + H* <=> CH3O2_2* + X_5 in Surface_Dissociation_Beta_vdW/training ! This reaction matched rate rule [C-H;VacantSite] ! family: Surface_Dissociation_Beta_vdW ! metal: None ! Ea raised from 100.3 to 101.3 kJ/mol to match endothermicity of reaction. HX(5)+CH2O2X(58)<=>vacantX(3)+OC[O][Pt](184) 2.122000e+23 0.000 24.205
732. CH2X(16) + CH2O2X(58) ⇔ HOX(8) + C2H3OX(117) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C=R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 17.78
S298 (cal/mol*K) = 1.19
G298 (kcal/mol) = 17.42
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), C2H3OX(117); CH2X(16), HOX(8); ! Estimated using template [O-R;*=C] for rate rule [O-C=R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CH2X(16)+CH2O2X(58)<=>HOX(8)+C2H3OX(117) 2.954799e+18 0.996 29.506
734. CH2X(16) + CH2O2X(58) ⇔ HX(5) + C2H3O2X(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -9.02
S298 (cal/mol*K) = -13.23
G298 (kcal/mol) = -5.08
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), C2H3O2X(151); CH2X(16), HX(5); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2X(16)+CH2O2X(58)<=>HX(5)+C2H3O2X(151) 2.954799e+18 0.996 29.506
735. CH2X(16) + CH2O2X(58) ⇔ HX(5) + C2H3O2X(262) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 6.27
S298 (cal/mol*K) = -6.45
G298 (kcal/mol) = 8.20
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), C2H3O2X(262); CH2X(16), HX(5); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2X(16)+CH2O2X(58)<=>HX(5)+C2H3O2X(262) 2.954799e+18 0.996 29.506
736. CHX(17) + CH2O2X(58) ⇔ HOX(8) + C2H2OX(118) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+9.3+12.2+13.7
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(156.845,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-C=R;*#CH] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 37.49
S298 (cal/mol*K) = 1.67
G298 (kcal/mol) = 36.99
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), C2H2OX(118); CHX(17), HOX(8); ! Estimated using template [O-R;*C] for rate rule [O-C=R;*#CH] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW CHX(17)+CH2O2X(58)<=>HOX(8)+C2H2OX(118) 2.954799e+18 0.996 37.487
738. CHX(17) + CH2O2X(58) ⇔ HX(5) + C2H2O2X(152) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 16.36
S298 (cal/mol*K) = -8.74
G298 (kcal/mol) = 18.96
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), C2H2O2X(152); CHX(17), HX(5); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CHX(17)+CH2O2X(58)<=>HX(5)+C2H2O2X(152) 2.954799e+18 0.996 29.506
739. CHX(17) + CH2O2X(58) ⇔ HX(5) + C2H2O2X(263) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.6+6.6+10.4+12.3
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(208.74,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 49.89
S298 (cal/mol*K) = -1.93
G298 (kcal/mol) = 50.47
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), C2H2O2X(263); CHX(17), HX(5); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CHX(17)+CH2O2X(58)<=>HX(5)+C2H2O2X(263) 2.954799e+18 0.996 49.890
740. OX(6) + OC[O][Pt](184) ⇔ HOX(8) + CH2O2X(58) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.2+15.6+16.3+16.7
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(45.2093,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [O;R-C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -21.38
S298 (cal/mol*K) = 22.09
G298 (kcal/mol) = -27.97
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: OC[O][Pt](184), CH2O2X(58); OX(6), HOX(8); ! Exact match found for rate rule [O;R-C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_vdW OX(6)+OC[O][Pt](184)<=>HOX(8)+CH2O2X(58) 8.360000e+21 0.000 10.805
742. OO.[Pt](65) + CHOX(37) ⇔ HOX(8) + CH2O2X(58) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.9+17.9+17.9+17.9
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [HO-OH;*C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -38.67
S298 (cal/mol*K) = 8.93
G298 (kcal/mol) = -41.33
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CHOX(37), CH2O2X(58); OO.[Pt](65), HOX(8); ! Estimated using template [Donating;Abstracting] for rate rule [HO-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW OO.[Pt](65)+CHOX(37)<=>HOX(8)+CH2O2X(58) 8.360000e+21 0.000 0.000
743. vacantX(3) + CH3O3X(233) ⇔ HOX(8) + CH2O2X(58) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+19.0+20.0+20.5
SurfaceArrhenius(A=(1.02803e+19,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -10.74
S298 (cal/mol*K) = 9.49
G298 (kcal/mol) = -13.57
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: CH3O3X(233), HOX(8); CH3O3X(233), CH2O2X(58); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+CH3O3X(233)<=>HOX(8)+CH2O2X(58) 1.028025e+23 0.829 11.366
744. vacantX(3) + CH3O3X(264) ⇔ HOX(8) + CH2O2X(58) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -56.22
S298 (cal/mol*K) = 12.94
G298 (kcal/mol) = -60.08
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: CH3O3X(264), HOX(8); CH3O3X(264), CH2O2X(58); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+CH3O3X(264)<=>HOX(8)+CH2O2X(58) 5.140126e+22 0.829 11.366
745. CX(15) + CH2O2X(58) ⇔ HOX(8) + C2HOX(120) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+8.2+11.0+12.5
SurfaceArrhenius(A=(1.1355e+16,'m^2/(mol*s)'), n=0.185633, Ea=(161.188,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*$C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 8.95
S298 (cal/mol*K) = 2.29
G298 (kcal/mol) = 8.27
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), C2HOX(120); CX(15), HOX(8); ! Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*$C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CX(15)+CH2O2X(58)<=>HOX(8)+C2HOX(120) 1.135505e+20 0.186 38.525
747. CX(15) + CH2O2X(58) ⇔ HX(5) + C2HO2X(156) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.97
S298 (cal/mol*K) = -9.90
G298 (kcal/mol) = -6.02
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), C2HO2X(156); CX(15), HX(5); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CX(15)+CH2O2X(58)<=>HX(5)+C2HO2X(156) 2.954799e+18 0.996 29.506
748. CX(15) + CH2O2X(58) ⇔ HX(5) + C2HO2X(265) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 22.62
S298 (cal/mol*K) = -53.87
G298 (kcal/mol) = 38.67
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), C2HO2X(265); CX(15), HX(5); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CX(15)+CH2O2X(58)<=>HX(5)+C2HO2X(265) 2.954799e+18 0.996 29.506
749. CH2OX(47) + CH2O2X(58) ⇔ HOX(8) + C2H3O2X(121) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C=R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 22.29
S298 (cal/mol*K) = -6.14
G298 (kcal/mol) = 24.12
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), C2H3O2X(121); CH2OX(47), HOX(8); ! Estimated using template [O-R;*=C] for rate rule [O-C=R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CH2OX(47)+CH2O2X(58)<=>HOX(8)+C2H3O2X(121) 2.954799e+18 0.996 29.506
751. CH2OX(47) + CH2O2X(58) ⇔ HX(5) + C2H3O3X(157) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.86
S298 (cal/mol*K) = -13.08
G298 (kcal/mol) = -4.96
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), C2H3O3X(157); CH2OX(47), HX(5); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2OX(47)+CH2O2X(58)<=>HX(5)+C2H3O3X(157) 2.954799e+18 0.996 29.506
752. CH2OX(47) + CH2O2X(58) ⇔ HX(5) + C2H3O3X(266) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.61
S298 (cal/mol*K) = -12.56
G298 (kcal/mol) = 13.36
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), C2H3O3X(266); CH2OX(47), HX(5); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2OX(47)+CH2O2X(58)<=>HX(5)+C2H3O3X(266) 2.954799e+18 0.996 29.506
753. O[C]#[Pt](54) + CH2O2X(58) ⇔ HOX(8) + C2H2O2X(122) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.4+1.1+6.3+8.9
SurfaceArrhenius(A=(1.1355e+16,'m^2/(mol*s)'), n=0.185633, Ea=(296.37,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 70.83
S298 (cal/mol*K) = 15.73
G298 (kcal/mol) = 66.15
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), C2H2O2X(122); O[C]#[Pt](54), HOX(8); ! Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O[C]#[Pt](54)+CH2O2X(58)<=>HOX(8)+C2H2O2X(122) 1.135505e+20 0.186 70.834
755. O[C]#[Pt](54) + CH2O2X(58) ⇔ CHOX(37) + CH2O2X(79) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+9.2+12.7+14.5
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(203.94,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 48.74
S298 (cal/mol*K) = -2.49
G298 (kcal/mol) = 49.48
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), CH2O2X(79); O[C]#[Pt](54), CHOX(37); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW O[C]#[Pt](54)+CH2O2X(58)<=>CHOX(37)+CH2O2X(79) 1.405000e+24 -0.101 48.743
756. O[C]#[Pt](54) + CH2O2X(58) ⇔ HX(5) + C2H2O3X(158) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.3+7.3+10.8+12.7
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(195.364,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 46.69
S298 (cal/mol*K) = -0.74
G298 (kcal/mol) = 46.91
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), C2H2O3X(158); O[C]#[Pt](54), HX(5); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O[C]#[Pt](54)+CH2O2X(58)<=>HX(5)+C2H2O3X(158) 2.954799e+18 0.996 46.693
757. O[C]#[Pt](54) + CH2O2X(58) ⇔ HX(5) + C2H2O3X(267) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.2+4.8+9.2+11.4
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(242.925,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 58.06
S298 (cal/mol*K) = -4.56
G298 (kcal/mol) = 59.42
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), C2H2O3X(267); O[C]#[Pt](54), HX(5); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O[C]#[Pt](54)+CH2O2X(58)<=>HX(5)+C2H2O3X(267) 2.954799e+18 0.996 58.060
758. OCX(13) + CH2O2X(58) ⇔ HOX(8) + C2HO2X(123) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.8+6.0+10.0+12.0
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(220.204,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-C=R;*=C=R] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 52.63
S298 (cal/mol*K) = 3.72
G298 (kcal/mol) = 51.52
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), C2HO2X(123); OCX(13), HOX(8); ! Estimated using template [O-R;*=C=R] for rate rule [O-C=R;*=C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW OCX(13)+CH2O2X(58)<=>HOX(8)+C2HO2X(123) 2.954799e+18 0.996 52.630
762. OCX(13) + CH2O2X(58) ⇔ HX(5) + C2HO3X(159) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 23.48
S298 (cal/mol*K) = -5.47
G298 (kcal/mol) = 25.11
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), C2HO3X(159); OCX(13), HX(5); ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW OCX(13)+CH2O2X(58)<=>HX(5)+C2HO3X(159) 2.954799e+18 0.996 29.506
763. OCX(13) + CH2O2X(58) ⇔ HX(5) + C2HO3X(228) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+10.5+13.0+14.3
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(133.433,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 31.89
S298 (cal/mol*K) = -1.93
G298 (kcal/mol) = 32.47
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), C2HO3X(228); OCX(13), HX(5); ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW OCX(13)+CH2O2X(58)<=>HX(5)+C2HO3X(228) 2.954799e+18 0.996 31.891
764. HOX(8) + OC[O][Pt](184) ⇔ H2OX(9) + CH2O2X(58) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.9+17.9+17.9+17.9
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [OH;R-C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -44.10
S298 (cal/mol*K) = 13.97
G298 (kcal/mol) = -48.27
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OC[O][Pt](184), CH2O2X(58); HOX(8), H2OX(9); ! Exact match found for rate rule [OH;R-C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_double_vdW HOX(8)+OC[O][Pt](184)<=>H2OX(9)+CH2O2X(58) 8.360000e+21 0.000 0.000
765. OCX(13) + OC[O][Pt](184) ⇔ CHOX(37) + CH2O2X(58) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+12.1+14.0+15.0
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(112.3,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-C-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -4.32
S298 (cal/mol*K) = 15.08
G298 (kcal/mol) = -8.82
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: OC[O][Pt](184), CH2O2X(58); OCX(13), CHOX(37); ! Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-C-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_vdW OCX(13)+OC[O][Pt](184)<=>CHOX(37)+CH2O2X(58) 8.360000e+21 0.000 26.840
766. HOX(8) + C2H2O2X(125) ⇔ CHOX(37) + CH2O2X(58) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.9+17.9+17.9+17.9
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -53.50
S298 (cal/mol*K) = -3.19
G298 (kcal/mol) = -52.55
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H2O2X(125), CH2O2X(58); HOX(8), CHOX(37); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW HOX(8)+C2H2O2X(125)<=>CHOX(37)+CH2O2X(58) 8.360000e+21 0.000 0.000
769. vacantX(3) + C2H3O3X(268) ⇔ CHOX(37) + CH2O2X(58) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -47.81
S298 (cal/mol*K) = 0.36
G298 (kcal/mol) = -47.92
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H3O3X(268), CHOX(37); C2H3O3X(268), CH2O2X(58); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H3O3X(268)<=>CHOX(37)+CH2O2X(58) 5.140126e+22 0.829 11.366
770. vacantX(3) + C2H3O3X(266) ⇔ CHOX(37) + CH2O2X(58) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -18.75
S298 (cal/mol*K) = 8.41
G298 (kcal/mol) = -21.26
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H3O3X(266), CHOX(37); C2H3O3X(266), CH2O2X(58); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H3O3X(266)<=>CHOX(37)+CH2O2X(58) 5.140126e+22 0.829 11.366
771. CHO2X2(73) + CH2O2X(58) ⇔ HOX(8) + C2H2O3X2(146) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+8.1+11.4+13.1
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(178.96,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C=R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 42.77
S298 (cal/mol*K) = -5.52
G298 (kcal/mol) = 44.42
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), C2H2O3X2(146); CHO2X2(73), HOX(8); ! Estimated using template [O-R;*=C] for rate rule [O-C=R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHO2X2(73)+CH2O2X(58)<=>HOX(8)+C2H2O3X2(146) 2.954799e+18 0.996 42.773
773. CHO2X2(73) + CH2O2X(58) ⇔ CHOX(37) + CH2O3X2(135) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -9.91
S298 (cal/mol*K) = -17.02
G298 (kcal/mol) = -4.83
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), CH2O3X2(135); CHO2X2(73), CHOX(37); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHO2X2(73)+CH2O2X(58)<=>CHOX(37)+CH2O3X2(135) 2.954799e+18 0.996 29.506
775. CHO2X2(73) + CH2O2X(58) ⇔ HX(5) + C2H2O4X2(162) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 11.01
S298 (cal/mol*K) = -17.15
G298 (kcal/mol) = 16.12
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), C2H2O4X2(162); CHO2X2(73), HX(5); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHO2X2(73)+CH2O2X(58)<=>HX(5)+C2H2O4X2(162) 2.954799e+18 0.996 29.506
776. CHO2X2(73) + CH2O2X(58) ⇔ HX(5) + C2H2O4X2(269) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.31
S298 (cal/mol*K) = -10.17
G298 (kcal/mol) = 18.34
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), C2H2O4X2(269); CHO2X2(73), HX(5); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHO2X2(73)+CH2O2X(58)<=>HX(5)+C2H2O4X2(269) 2.954799e+18 0.996 29.506
777. OCX(13) + CH3O3X(233) ⇔ CHO2X(74) + CH2O2X(58) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.9+15.4+16.2+16.7
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(48.1231,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -20.64
S298 (cal/mol*K) = 8.58
G298 (kcal/mol) = -23.20
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: CH3O3X(233), CH2O2X(58); OCX(13), CHO2X(74); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_vdW OCX(13)+CH3O3X(233)<=>CHO2X(74)+CH2O2X(58) 8.360000e+21 0.000 11.502
778. OCX(13) + CH3O3X(264) ⇔ CHO2X(74) + CH2O2X(58) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -66.13
S298 (cal/mol*K) = 12.03
G298 (kcal/mol) = -69.71
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: CH3O3X(264), CH2O2X(58); OCX(13), CHO2X(74); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_vdW OCX(13)+CH3O3X(264)<=>CHO2X(74)+CH2O2X(58) 4.180000e+21 0.000 0.000
779. HOX(8) + C2H2O3X(161) ⇔ CHO2X(74) + CH2O2X(58) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -51.94
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = -51.17
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H2O3X(161), CH2O2X(58); HOX(8), CHO2X(74); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW HOX(8)+C2H2O3X(161)<=>CHO2X(74)+CH2O2X(58) 4.180000e+21 0.000 0.000
781. CHOX(37) + CH2O3X(155) ⇔ CHO2X(74) + CH2O2X(58) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+12.2+14.1+15.0
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(110.051,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -4.89
S298 (cal/mol*K) = 7.63
G298 (kcal/mol) = -7.17
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O3X(155), CH2O2X(58); CHOX(37), CHO2X(74); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW CHOX(37)+CH2O3X(155)<=>CHO2X(74)+CH2O2X(58) 8.360000e+21 0.000 26.303
782. vacantX(3) + C2H3O4X(270) ⇔ CHO2X(74) + CH2O2X(58) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -43.71
S298 (cal/mol*K) = 3.74
G298 (kcal/mol) = -44.83
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H3O4X(270), CHO2X(74); C2H3O4X(270), CH2O2X(58); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H3O4X(270)<=>CHO2X(74)+CH2O2X(58) 5.140126e+22 0.829 11.366
783. vacantX(3) + C2H3O4X(271) ⇔ CHO2X(74) + CH2O2X(58) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -21.59
S298 (cal/mol*K) = 11.65
G298 (kcal/mol) = -25.06
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H3O4X(271), CHO2X(74); C2H3O4X(271), CH2O2X(58); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H3O4X(271)<=>CHO2X(74)+CH2O2X(58) 5.140126e+22 0.829 11.366
784. CH2X(16) + CH3O3X(233) ⇔ CH2O2X(58) + O[CH2][Pt](46) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.7+17.8+17.8
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(4.07361,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -31.84
S298 (cal/mol*K) = 8.29
G298 (kcal/mol) = -34.31
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: CH3O3X(233), CH2O2X(58); CH2X(16), O[CH2][Pt](46); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_vdW CH2X(16)+CH3O3X(233)<=>CH2O2X(58)+O[CH2][Pt](46) 8.360000e+21 0.000 0.974
785. CH2X(16) + CH3O3X(264) ⇔ CH2O2X(58) + O[CH2][Pt](46) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -77.33
S298 (cal/mol*K) = 11.73
G298 (kcal/mol) = -80.82
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: CH3O3X(264), CH2O2X(58); CH2X(16), O[CH2][Pt](46); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_vdW CH2X(16)+CH3O3X(264)<=>CH2O2X(58)+O[CH2][Pt](46) 4.180000e+21 0.000 0.000
786. CH2OX(47) + OC[O][Pt](184) ⇔ CH2O2X(58) + O[CH2][Pt](46) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.0+15.9+16.6+16.9
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(37.9052,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-C-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -23.24
S298 (cal/mol*K) = 9.35
G298 (kcal/mol) = -26.02
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: OC[O][Pt](184), CH2O2X(58); CH2OX(47), O[CH2][Pt](46); ! Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-C-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_vdW CH2OX(47)+OC[O][Pt](184)<=>CH2O2X(58)+O[CH2][Pt](46) 8.360000e+21 0.000 9.060
787. HOX(8) + C2H4O2X(196) ⇔ CH2O2X(58) + O[CH2][Pt](46) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -35.13
S298 (cal/mol*K) = 3.26
G298 (kcal/mol) = -36.10
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4O2X(196), CH2O2X(58); HOX(8), O[CH2][Pt](46); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW HOX(8)+C2H4O2X(196)<=>CH2O2X(58)+O[CH2][Pt](46) 4.180000e+21 0.000 0.000
789. CHOX(37) + OCO.[Pt](190) ⇔ CH2O2X(58) + O[CH2][Pt](46) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+11.4+13.6+14.7
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(123.98,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -1.35
S298 (cal/mol*K) = 7.77
G298 (kcal/mol) = -3.67
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: OCO.[Pt](190), CH2O2X(58); CHOX(37), O[CH2][Pt](46); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW CHOX(37)+OCO.[Pt](190)<=>CH2O2X(58)+O[CH2][Pt](46) 8.360000e+21 0.000 29.632
791. vacantX(3) + C2H5O3X(272) ⇔ CH2O2X(58) + O[CH2][Pt](46) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -28.34
S298 (cal/mol*K) = 2.47
G298 (kcal/mol) = -29.07
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H5O3X(272), O[CH2][Pt](46); C2H5O3X(272), CH2O2X(58); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H5O3X(272)<=>CH2O2X(58)+O[CH2][Pt](46) 5.140126e+22 0.829 11.366
792. vacantX(3) + C2H5O3X(273) ⇔ CH2O2X(58) + O[CH2][Pt](46) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -17.66
S298 (cal/mol*K) = 12.10
G298 (kcal/mol) = -21.26
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H5O3X(273), O[CH2][Pt](46); C2H5O3X(273), CH2O2X(58); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H5O3X(273)<=>CH2O2X(58)+O[CH2][Pt](46) 5.140126e+22 0.829 11.366
793. CHOX2(36) + CH2O2X(58) ⇔ HOX(8) + C2H2O2X2(215) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+6.6+10.4+12.3
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(207.109,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C=R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 49.50
S298 (cal/mol*K) = -7.34
G298 (kcal/mol) = 51.69
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), C2H2O2X2(215); CHOX2(36), HOX(8); ! Estimated using template [O-R;*=C] for rate rule [O-C=R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHOX2(36)+CH2O2X(58)<=>HOX(8)+C2H2O2X2(215) 2.954799e+18 0.996 49.500
797. CHOX2(36) + CH2O2X(58) ⇔ HX(5) + C2H2O3X2(219) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 18.56
S298 (cal/mol*K) = -15.00
G298 (kcal/mol) = 23.03
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), C2H2O3X2(219); CHOX2(36), HX(5); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(36)+CH2O2X(58)<=>HX(5)+C2H2O3X2(219) 2.954799e+18 0.996 29.506
798. CHOX2(36) + CH2O2X(58) ⇔ HX(5) + C2H2O3X2(274) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 17.65
S298 (cal/mol*K) = -10.71
G298 (kcal/mol) = 20.84
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), C2H2O3X2(274); CHOX2(36), HX(5); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(36)+CH2O2X(58)<=>HX(5)+C2H2O3X2(274) 2.954799e+18 0.996 29.506
799. HOX(8) + C2HO3X(227) ⇔ CO2X(12) + CH2O2X(58) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [OH;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -67.40
S298 (cal/mol*K) = 12.90
G298 (kcal/mol) = -71.24
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2HO3X(227), CH2O2X(58); HOX(8), CO2X(12); ! Estimated using template [Abstracting;Donating] for rate rule [OH;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW HOX(8)+C2HO3X(227)<=>CO2X(12)+CH2O2X(58) 4.180000e+21 0.000 0.000
803. HOX(8) + C2HO3X(228) ⇔ CO2X(12) + CH2O2X(58) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [OH;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -38.16
S298 (cal/mol*K) = 2.79
G298 (kcal/mol) = -38.99
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2HO3X(228), CH2O2X(58); HOX(8), CO2X(12); ! Estimated using template [Abstracting;Donating] for rate rule [OH;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW HOX(8)+C2HO3X(228)<=>CO2X(12)+CH2O2X(58) 4.180000e+21 0.000 0.000
805. CHOX(37) + CHO3X(226) ⇔ CO2X(12) + CH2O2X(58) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -63.54
S298 (cal/mol*K) = 16.66
G298 (kcal/mol) = -68.51
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO3X(226), CH2O2X(58); CHOX(37), CO2X(12); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_double_vdW CHOX(37)+CHO3X(226)<=>CO2X(12)+CH2O2X(58) 4.180000e+21 0.000 0.000
806. CH2OX(47) + CH3O3X(233) ⇔ CH2O2X(58) + O[CH](O)[Pt](66) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.6+16.2+16.8+17.1
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(32.221,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -24.68
S298 (cal/mol*K) = 2.07
G298 (kcal/mol) = -25.30
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: CH3O3X(233), O[CH](O)[Pt](66); CH2OX(47), CH2O2X(58); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_vdW CH2OX(47)+CH3O3X(233)<=>CH2O2X(58)+O[CH](O)[Pt](66) 8.360000e+21 0.000 7.701
807. CH2OX(47) + CH3O3X(264) ⇔ CH2O2X(58) + O[CH](O)[Pt](66) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -70.17
S298 (cal/mol*K) = 5.52
G298 (kcal/mol) = -71.81
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: CH3O3X(264), O[CH](O)[Pt](66); CH2OX(47), CH2O2X(58); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_vdW CH2OX(47)+CH3O3X(264)<=>CH2O2X(58)+O[CH](O)[Pt](66) 4.180000e+21 0.000 0.000
808. CH2O2X(79) + OC[O][Pt](184) ⇔ CH2O2X(58) + O[CH](O)[Pt](66) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.9+17.9+17.9+17.9
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-C-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -58.18
S298 (cal/mol*K) = 10.63
G298 (kcal/mol) = -61.35
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: OC[O][Pt](184), O[CH](O)[Pt](66); CH2O2X(79), CH2O2X(58); ! Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-C-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_vdW CH2O2X(79)+OC[O][Pt](184)<=>CH2O2X(58)+O[CH](O)[Pt](66) 8.360000e+21 0.000 0.000
809. CH2O2X(79) + O[CH](O)[Pt](66) ⇔ CH2O2X(58) + O[CH](O)[Pt](66) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.9+17.9+17.9+17.9
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-O-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -43.81
S298 (cal/mol*K) = 8.06
G298 (kcal/mol) = -46.21
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: O[CH](O)[Pt](66), O[CH](O)[Pt](66); CH2O2X(79), CH2O2X(58); ! Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-O-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_vdW CH2O2X(79)+O[CH](O)[Pt](66)<=>CH2O2X(58)+O[CH](O)[Pt](66) 8.360000e+21 0.000 0.000
810. HOX(8) + C2H4O3X(245) ⇔ CH2O2X(58) + O[CH](O)[Pt](66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.2+17.3+17.4
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(8.22125,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -30.79
S298 (cal/mol*K) = -2.41
G298 (kcal/mol) = -30.07
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4O3X(245), O[CH](O)[Pt](66); HOX(8), CH2O2X(58); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW HOX(8)+C2H4O3X(245)<=>CH2O2X(58)+O[CH](O)[Pt](66) 4.180000e+21 0.000 1.965
811. CHO2X(114) + OCO.[Pt](190) ⇔ CH2O2X(58) + O[CH](O)[Pt](66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.8+13.4+14.9+15.7
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(86.8639,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -10.79
S298 (cal/mol*K) = 14.20
G298 (kcal/mol) = -15.02
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: OCO.[Pt](190), O[CH](O)[Pt](66); CHO2X(114), CH2O2X(58); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW CHO2X(114)+OCO.[Pt](190)<=>CH2O2X(58)+O[CH](O)[Pt](66) 8.360000e+21 0.000 20.761
812. CH2O2X(58) + O[CH](O)[Pt](66) ⇔ CHOX(37) + OC(O)O.[Pt](239) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+11.3+13.4+14.5
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(120.193,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -2.32
S298 (cal/mol*K) = -7.10
G298 (kcal/mol) = -0.20
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: O[CH](O)[Pt](66), OC(O)O.[Pt](239); CH2O2X(58), CHOX(37); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW CH2O2X(58)+O[CH](O)[Pt](66)<=>CHOX(37)+OC(O)O.[Pt](239) 4.180000e+21 0.000 28.727
813. CH2O2X(58) + O[CH](O)[Pt](66) ⇔ CHO2X(74) + OCO.[Pt](190) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.7+13.6+15.0+15.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(76.1271,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -13.52
S298 (cal/mol*K) = -6.99
G298 (kcal/mol) = -11.44
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: O[CH](O)[Pt](66), OCO.[Pt](190); CH2O2X(58), CHO2X(74); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW CH2O2X(58)+O[CH](O)[Pt](66)<=>CHO2X(74)+OCO.[Pt](190) 4.180000e+21 0.000 18.195
814. vacantX(3) + C2H5O4X(275) ⇔ CH2O2X(58) + O[CH](O)[Pt](66) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -25.13
S298 (cal/mol*K) = 1.77
G298 (kcal/mol) = -25.66
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H5O4X(275), O[CH](O)[Pt](66); C2H5O4X(275), CH2O2X(58); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H5O4X(275)<=>CH2O2X(58)+O[CH](O)[Pt](66) 5.140126e+22 0.829 11.366
815. vacantX(3) + C2H5O4X(276) ⇔ CH2O2X(58) + O[CH](O)[Pt](66) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -17.16
S298 (cal/mol*K) = 6.68
G298 (kcal/mol) = -19.15
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H5O4X(276), O[CH](O)[Pt](66); C2H5O4X(276), CH2O2X(58); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H5O4X(276)<=>CH2O2X(58)+O[CH](O)[Pt](66) 5.140126e+22 0.829 11.366
816. HOX(8) + C2H3O3X(268) ⇔ CH2O2X(58) + CH2O2X(58) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [OH;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -62.05
S298 (cal/mol*K) = 3.44
G298 (kcal/mol) = -63.07
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H3O3X(268), CH2O2X(58); HOX(8), CH2O2X(58); ! Estimated using template [Abstracting;Donating] for rate rule [OH;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW HOX(8)+C2H3O3X(268)<=>CH2O2X(58)+CH2O2X(58) 4.180000e+21 0.000 0.000
817. CHO2X(114) + OC[O][Pt](184) ⇔ CH2O2X(58) + CH2O2X(58) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.6+17.3+17.5+17.6
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(12.2958,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-C-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -32.97
S298 (cal/mol*K) = 26.27
G298 (kcal/mol) = -40.80
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OC[O][Pt](184), CH2O2X(58); CHO2X(114), CH2O2X(58); ! Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-C-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_double_vdW CHO2X(114)+OC[O][Pt](184)<=>CH2O2X(58)+CH2O2X(58) 8.360000e+21 0.000 2.939
818. CHOX(37) + CH3O3X(233) ⇔ CH2O2X(58) + CH2O2X(58) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.3+16.1+16.7+17.0
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(35.0338,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -24.98
S298 (cal/mol*K) = 12.57
G298 (kcal/mol) = -28.72
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CH3O3X(233), CH2O2X(58); CHOX(37), CH2O2X(58); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_double_vdW CHOX(37)+CH3O3X(233)<=>CH2O2X(58)+CH2O2X(58) 8.360000e+21 0.000 8.373
819. CHO2X(74) + OC[O][Pt](184) ⇔ CH2O2X(58) + CH2O2X(58) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.4+13.7+15.1+15.8
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(81.4597,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-C-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -8.66
S298 (cal/mol*K) = 19.06
G298 (kcal/mol) = -14.34
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OC[O][Pt](184), CH2O2X(58); CHO2X(74), CH2O2X(58); ! Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-C-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_double_vdW CHO2X(74)+OC[O][Pt](184)<=>CH2O2X(58)+CH2O2X(58) 8.360000e+21 0.000 19.469
820. HOX(8) + C2H3O3X(266) ⇔ CH2O2X(58) + CH2O2X(58) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+17.0+17.2+17.3
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(12.2409,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [OH;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -32.99
S298 (cal/mol*K) = 11.48
G298 (kcal/mol) = -36.41
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H3O3X(266), CH2O2X(58); HOX(8), CH2O2X(58); ! Estimated using template [Abstracting;Donating] for rate rule [OH;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW HOX(8)+C2H3O3X(266)<=>CH2O2X(58)+CH2O2X(58) 4.180000e+21 0.000 2.926
822. CHOX(37) + CH3O3X(264) ⇔ CH2O2X(58) + CH2O2X(58) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -70.46
S298 (cal/mol*K) = 16.02
G298 (kcal/mol) = -75.24
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CH3O3X(264), CH2O2X(58); CHOX(37), CH2O2X(58); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_double_vdW CHOX(37)+CH3O3X(264)<=>CH2O2X(58)+CH2O2X(58) 4.180000e+21 0.000 0.000
823. vacantX(3) + vacantX(3) + CH2O2X2(57) ⇔ HX(5) + CHO2X3(202) Surface_Dissociation_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+9.5+13.4+15.4
SurfaceArrhenius(A=(1.85667e+21,'m^4/(mol^2*s)'), n=0, Ea=(224.732,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined;VacantSite1;VacantSite2 Exact match found for rate rule [Combined;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Dissociation_to_Bidentate""")
H298 (kcal/mol) = 53.71
S298 (cal/mol*K) = 2.60
G298 (kcal/mol) = 52.94
! Template reaction: Surface_Dissociation_to_Bidentate ! Flux pairs: CH2O2X2(57), CHO2X3(202); vacantX(3), HX(5); vacantX(3), HX(5); ! From training reaction 1 used for Combined;VacantSite1;VacantSite2 ! Exact match found for rate rule [Combined;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Dissociation_to_Bidentate vacantX(3)+vacantX(3)+CH2O2X2(57)<=>HX(5)+CHO2X3(202) 1.856667e+29 0.000 53.712
824. O[O][Pt](43) + CHOX2(36) ⇔ OX(6) + CH2O2X2(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -60.97
S298 (cal/mol*K) = -17.85
G298 (kcal/mol) = -55.65
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(36), CH2O2X2(57); O[O][Pt](43), OX(6); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction O[O][Pt](43)+CHOX2(36)<=>OX(6)+CH2O2X2(57) 1.390000e+21 0.101 4.541
825. O2X2(23) + CH2OX(47) ⇔ OX(6) + CH2O2X2(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -60.35
S298 (cal/mol*K) = -7.05
G298 (kcal/mol) = -58.25
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(47), CH2O2X2(57); O2X2(23), OX(6); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(23)+CH2OX(47)<=>OX(6)+CH2O2X2(57) 2.780000e+21 0.101 4.541
826. vacantX(3) + CH2O3X2(277) ⇔ OX(6) + CH2O2X2(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+8.4+11.8+13.5
SurfaceArrhenius(A=(3.728e+18,'m^2/(mol*s)'), n=0, Ea=(193.936,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -20.82
S298 (cal/mol*K) = -13.51
G298 (kcal/mol) = -16.79
! Template reaction: Surface_Dissociation ! Flux pairs: CH2O3X2(277), CH2O2X2(57); CH2O3X2(277), OX(6); ! From training reaction 36 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation vacantX(3)+CH2O3X2(277)<=>OX(6)+CH2O2X2(57) 3.728000e+22 0.000 46.352
827. vacantX(3) + CH2O3X2(278) ⇔ OX(6) + CH2O2X2(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.8+11.9+13.4
SurfaceArrhenius(A=(1.17858e+18,'m^2/(mol*s)'), n=0, Ea=(178.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -36.61
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -35.29
! Template reaction: Surface_Dissociation ! Flux pairs: CH2O3X2(278), CH2O2X2(57); CH2O3X2(278), OX(6); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+CH2O3X2(278)<=>OX(6)+CH2O2X2(57) 1.178581e+22 0.000 42.547
830. vacantX(3) + vacantX(3) + OC[O][Pt](184) ⇔ HX(5) + CH2O2X2(57) Surface_Dissociation_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+18.9+19.7+20.1
SurfaceArrhenius(A=(1.85667e+21,'m^4/(mol^2*s)'), n=0, Ea=(46,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined;VacantSite1;VacantSite2 Exact match found for rate rule [Combined;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Dissociation_to_Bidentate""")
H298 (kcal/mol) = -24.85
S298 (cal/mol*K) = -6.88
G298 (kcal/mol) = -22.80
! Template reaction: Surface_Dissociation_to_Bidentate ! Flux pairs: OC[O][Pt](184), CH2O2X2(57); vacantX(3), HX(5); vacantX(3), HX(5); ! From training reaction 1 used for Combined;VacantSite1;VacantSite2 ! Exact match found for rate rule [Combined;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Dissociation_to_Bidentate vacantX(3)+vacantX(3)+OC[O][Pt](184)<=>HX(5)+CH2O2X2(57) 1.856667e+29 0.000 10.994
831. OX(6) + C2H4OX2(61) ⇔ CH2X(16) + CH2O2X2(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -13.35
S298 (cal/mol*K) = 5.06
G298 (kcal/mol) = -14.86
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CH2O2X2(57); C2H4OX2(61), CH2X(16); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H4OX2(61)<=>CH2X(16)+CH2O2X2(57) 3.298000e+21 0.000 0.000
833. vacantX(3) + C2H4O2X2(279) ⇔ CH2X(16) + CH2O2X2(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+10.6+12.9+14.1
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(134.232,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 2.60
S298 (cal/mol*K) = -6.02
G298 (kcal/mol) = 4.40
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4O2X2(279), CH2O2X2(57); C2H4O2X2(279), CH2X(16); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H4O2X2(279)<=>CH2X(16)+CH2O2X2(57) 4.180000e+21 0.000 32.082
834. vacantX(3) + C2H4O2X2(280) ⇔ CH2X(16) + CH2O2X2(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -12.82
S298 (cal/mol*K) = -2.70
G298 (kcal/mol) = -12.02
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4O2X2(280), CH2O2X2(57); C2H4O2X2(280), CH2X(16); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H4O2X2(280)<=>CH2X(16)+CH2O2X2(57) 1.460000e+24 -0.213 12.978
835. OX(6) + C2H3OX2(63) ⇔ CHX(17) + CH2O2X2(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.96
S298 (cal/mol*K) = 7.33
G298 (kcal/mol) = -33.14
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CH2O2X2(57); C2H3OX2(63), CHX(17); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H3OX2(63)<=>CHX(17)+CH2O2X2(57) 3.298000e+21 0.000 0.000
838. vacantX(3) + C2H3O2X2(281) ⇔ CHX(17) + CH2O2X2(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -59.52
S298 (cal/mol*K) = -8.50
G298 (kcal/mol) = -56.99
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O2X2(281), CH2O2X2(57); C2H3O2X2(281), CHX(17); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O2X2(281)<=>CHX(17)+CH2O2X2(57) 4.180000e+21 0.000 0.000
839. vacantX(3) + C2H3O2X2(211) ⇔ CHX(17) + CH2O2X2(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -66.51
S298 (cal/mol*K) = -4.12
G298 (kcal/mol) = -65.29
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O2X2(211), CH2O2X2(57); C2H3O2X2(211), CHX(17); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O2X2(211)<=>CHX(17)+CH2O2X2(57) 1.460000e+24 -0.213 12.978
840. OO.[Pt](65) + CHOX2(36) ⇔ HOX(8) + CH2O2X2(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [HO-OH;*=C-2R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -46.58
S298 (cal/mol*K) = -5.94
G298 (kcal/mol) = -44.81
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHOX2(36), CH2O2X2(57); OO.[Pt](65), HOX(8); ! Estimated using template [O-R;*=C] for rate rule [HO-OH;*=C-2R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OO.[Pt](65)+CHOX2(36)<=>HOX(8)+CH2O2X2(57) 5.909598e+18 0.996 29.506
841. OX(6) + C2H2OX2(67) ⇔ CX(15) + CH2O2X2(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.47
S298 (cal/mol*K) = 3.25
G298 (kcal/mol) = -31.44
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CH2O2X2(57); C2H2OX2(67), CX(15); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H2OX2(67)<=>CX(15)+CH2O2X2(57) 3.298000e+21 0.000 0.000
842. CX(15) + CH2O2X2(57) ⇔ COX2(246) + CH2OX(47) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -22.10
S298 (cal/mol*K) = 6.20
G298 (kcal/mol) = -23.95
! Template reaction: Surface_Abstraction ! Flux pairs: CH2O2X2(57), CH2OX(47); CX(15), COX2(246); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CX(15)+CH2O2X2(57)<=>COX2(246)+CH2OX(47) 2.430000e+21 -0.312 28.418
843. vacantX(3) + C2H2O2X2(282) ⇔ CX(15) + CH2O2X2(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -89.76
S298 (cal/mol*K) = -11.67
G298 (kcal/mol) = -86.28
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O2X2(282), CH2O2X2(57); C2H2O2X2(282), CX(15); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O2X2(282)<=>CX(15)+CH2O2X2(57) 4.180000e+21 0.000 0.000
844. vacantX(3) + C2H2O2X2(283) ⇔ CX(15) + CH2O2X2(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -30.14
S298 (cal/mol*K) = 34.12
G298 (kcal/mol) = -40.30
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O2X2(283), CH2O2X2(57); C2H2O2X2(283), CX(15); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O2X2(283)<=>CX(15)+CH2O2X2(57) 1.460000e+24 -0.213 12.978
845. OX(6) + C2H4O2X2(70) ⇔ CH2OX(47) + CH2O2X2(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.8+17.8+17.8+17.8
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -25.65
S298 (cal/mol*K) = 12.87
G298 (kcal/mol) = -29.48
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CH2O2X2(57); C2H4O2X2(70), CH2OX(47); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction OX(6)+C2H4O2X2(70)<=>CH2OX(47)+CH2O2X2(57) 6.596000e+21 0.000 0.000
846. vacantX(3) + C2H4O3X2(284) ⇔ CH2OX(47) + CH2O2X2(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+11.6+13.6+14.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(115.032,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -3.77
S298 (cal/mol*K) = -1.01
G298 (kcal/mol) = -3.47
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4O3X2(284), CH2O2X2(57); C2H4O3X2(284), CH2OX(47); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H4O3X2(284)<=>CH2OX(47)+CH2O2X2(57) 4.180000e+21 0.000 27.493
847. vacantX(3) + C2H4O3X2(285) ⇔ CH2OX(47) + CH2O2X2(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+17.0+17.9+18.3
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -19.30
S298 (cal/mol*K) = 5.03
G298 (kcal/mol) = -20.80
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4O3X2(285), CH2O2X2(57); C2H4O3X2(285), CH2OX(47); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation vacantX(3)+C2H4O3X2(285)<=>CH2OX(47)+CH2O2X2(57) 2.920000e+24 -0.213 12.978
848. OX(6) + C2H3O2X2(81) ⇔ O[C]#[Pt](54) + CH2O2X2(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -41.16
S298 (cal/mol*K) = -0.20
G298 (kcal/mol) = -41.10
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CH2O2X2(57); C2H3O2X2(81), O[C]#[Pt](54); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H3O2X2(81)<=>O[C]#[Pt](54)+CH2O2X2(57) 3.298000e+21 0.000 0.000
849. CHOX2(36) + CH2O2X(79) ⇔ O[C]#[Pt](54) + CH2O2X2(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -56.65
S298 (cal/mol*K) = -12.38
G298 (kcal/mol) = -52.96
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(36), CH2O2X2(57); CH2O2X(79), O[C]#[Pt](54); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHOX2(36)+CH2O2X(79)<=>O[C]#[Pt](54)+CH2O2X2(57) 2.780000e+21 0.101 4.541
852. vacantX(3) + C2H3O3X2(286) ⇔ O[C]#[Pt](54) + CH2O2X2(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -78.42
S298 (cal/mol*K) = -9.08
G298 (kcal/mol) = -75.71
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O3X2(286), CH2O2X2(57); C2H3O3X2(286), O[C]#[Pt](54); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O3X2(286)<=>O[C]#[Pt](54)+CH2O2X2(57) 4.180000e+21 0.000 0.000
853. vacantX(3) + C2H3O3X2(139) ⇔ O[C]#[Pt](54) + CH2O2X2(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -74.39
S298 (cal/mol*K) = -1.73
G298 (kcal/mol) = -73.87
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O3X2(139), CH2O2X2(57); C2H3O3X2(139), O[C]#[Pt](54); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O3X2(139)<=>O[C]#[Pt](54)+CH2O2X2(57) 1.460000e+24 -0.213 12.978
854. OX(6) + C2H2O2X2(95) ⇔ OCX(13) + CH2O2X2(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -60.80
S298 (cal/mol*K) = 2.64
G298 (kcal/mol) = -61.59
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CH2O2X2(57); C2H2O2X2(95), OCX(13); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H2O2X2(95)<=>OCX(13)+CH2O2X2(57) 3.298000e+21 0.000 0.000
855. OCX(13) + CH2O2X2(57) ⇔ CO2X2(287) + CH2OX(47) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -8.77
S298 (cal/mol*K) = 4.14
G298 (kcal/mol) = -10.00
! Template reaction: Surface_Abstraction ! Flux pairs: CH2O2X2(57), CH2OX(47); OCX(13), CO2X2(287); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction OCX(13)+CH2O2X2(57)<=>CO2X2(287)+CH2OX(47) 1.390000e+21 0.101 4.541
856. OX(6) + C2H2O2X2(283) ⇔ OCX(13) + CH2O2X2(57) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -79.09
S298 (cal/mol*K) = 37.19
G298 (kcal/mol) = -90.17
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H2O2X2(283), CH2O2X2(57); OX(6), OCX(13); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C2H2O2X2(283)<=>OCX(13)+CH2O2X2(57) 4.180000e+21 0.000 0.000
857. CHOX2(36) + OO[C]#[Pt](91) ⇔ OCX(13) + CH2O2X2(57) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -34.08
S298 (cal/mol*K) = 8.69
G298 (kcal/mol) = -36.67
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: OO[C]#[Pt](91), CH2O2X2(57); CHOX2(36), OCX(13); ! Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta CHOX2(36)+OO[C]#[Pt](91)<=>OCX(13)+CH2O2X2(57) 4.180000e+21 0.000 0.000
858. CO2X2(142) + CH2OX(47) ⇔ OCX(13) + CH2O2X2(57) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -85.99
S298 (cal/mol*K) = 9.73
G298 (kcal/mol) = -88.89
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CO2X2(142), CH2O2X2(57); CH2OX(47), OCX(13); ! Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta CO2X2(142)+CH2OX(47)<=>OCX(13)+CH2O2X2(57) 4.180000e+21 0.000 0.000
859. vacantX(3) + C2H2O3X2(288) ⇔ OCX(13) + CH2O2X2(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.6+17.0+17.1
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(18.6394,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -35.77
S298 (cal/mol*K) = -9.04
G298 (kcal/mol) = -33.08
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O3X2(288), CH2O2X2(57); C2H2O3X2(288), OCX(13); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O3X2(288)<=>OCX(13)+CH2O2X2(57) 4.180000e+21 0.000 4.455
860. vacantX(3) + C2H2O3X2(289) ⇔ OCX(13) + CH2O2X2(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -23.60
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = -23.26
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O3X2(289), CH2O2X2(57); C2H2O3X2(289), OCX(13); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O3X2(289)<=>OCX(13)+CH2O2X2(57) 1.460000e+24 -0.213 12.978
861. OX(6) + C2H3O2X2(211) ⇔ CHOX(37) + CH2O2X2(57) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -82.82
S298 (cal/mol*K) = 4.83
G298 (kcal/mol) = -84.26
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H3O2X2(211), CH2O2X2(57); OX(6), CHOX(37); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C2H3O2X2(211)<=>CHOX(37)+CH2O2X2(57) 4.180000e+21 0.000 0.000
862. CHOX2(36) + CH2O2X(119) ⇔ CHOX(37) + CH2O2X2(57) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -113.57
S298 (cal/mol*K) = -8.64
G298 (kcal/mol) = -110.99
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O2X(119), CH2O2X2(57); CHOX2(36), CHOX(37); ! Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta CHOX2(36)+CH2O2X(119)<=>CHOX(37)+CH2O2X2(57) 4.180000e+21 0.000 0.000
863. CHO2X2(145) + CH2OX(47) ⇔ CHOX(37) + CH2O2X2(57) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -116.72
S298 (cal/mol*K) = 0.51
G298 (kcal/mol) = -116.88
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CHO2X2(145), CH2O2X2(57); CH2OX(47), CHOX(37); ! Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta CHO2X2(145)+CH2OX(47)<=>CHOX(37)+CH2O2X2(57) 4.180000e+21 0.000 0.000
865. OX(6) + C2H3O3X3(138) ⇔ CHO2X2(73) + CH2O2X2(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -40.48
S298 (cal/mol*K) = 4.23
G298 (kcal/mol) = -41.73
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CH2O2X2(57); C2H3O3X3(138), CHO2X2(73); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H3O3X3(138)<=>CHO2X2(73)+CH2O2X2(57) 3.298000e+21 0.000 0.000
866. CHO2X2(73) + CH2O2X2(57) ⇔ CHOX2(36) + CH2O3X2(135) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -2.00
S298 (cal/mol*K) = -2.15
G298 (kcal/mol) = -1.35
! Template reaction: Surface_Abstraction ! Flux pairs: CH2O2X2(57), CHOX2(36); CHO2X2(73), CH2O3X2(135); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CHO2X2(73)+CH2O2X2(57)<=>CHOX2(36)+CH2O3X2(135) 1.390000e+21 0.101 4.541
867. CHO3X3(128) + CH2OX(47) ⇔ CHO2X2(73) + CH2O2X2(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -51.94
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = -50.35
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(47), CH2O2X2(57); CHO3X3(128), CHO2X2(73); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHO3X3(128)+CH2OX(47)<=>CHO2X2(73)+CH2O2X2(57) 2.780000e+21 0.101 4.541
868. vacantX(3) + C2H3O4X3(290) ⇔ CHO2X2(73) + CH2O2X2(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1+6.2+10.0+11.9
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(217.934,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 30.39
S298 (cal/mol*K) = -0.71
G298 (kcal/mol) = 30.60
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O4X3(290), CH2O2X2(57); C2H3O4X3(290), CHO2X2(73); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O4X3(290)<=>CHO2X2(73)+CH2O2X2(57) 4.180000e+21 0.000 52.088
869. vacantX(3) + C2H3O4X3(291) ⇔ CHO2X2(73) + CH2O2X2(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+13.3+15.3+16.3
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(119.337,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 28.52
S298 (cal/mol*K) = 4.91
G298 (kcal/mol) = 27.06
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O4X3(291), CH2O2X2(57); C2H3O4X3(291), CHO2X2(73); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O4X3(291)<=>CHO2X2(73)+CH2O2X2(57) 1.460000e+24 -0.213 28.522
870. OX(6) + C2H3O3X2(139) ⇔ CHO2X(74) + CH2O2X2(57) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -96.41
S298 (cal/mol*K) = 9.95
G298 (kcal/mol) = -99.38
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H3O3X2(139), CH2O2X2(57); OX(6), CHO2X(74); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C2H3O3X2(139)<=>CHO2X(74)+CH2O2X2(57) 4.180000e+21 0.000 0.000
871. CHOX2(36) + CH2O3X(154) ⇔ CHO2X(74) + CH2O2X2(57) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -127.90
S298 (cal/mol*K) = -7.28
G298 (kcal/mol) = -125.73
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O3X(154), CH2O2X2(57); CHOX2(36), CHO2X(74); ! Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta CHOX2(36)+CH2O3X(154)<=>CHO2X(74)+CH2O2X2(57) 4.180000e+21 0.000 0.000
872. CHO3X2(129) + CH2OX(47) ⇔ CHO2X(74) + CH2O2X2(57) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -131.06
S298 (cal/mol*K) = 1.86
G298 (kcal/mol) = -131.61
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CHO3X2(129), CH2O2X2(57); CH2OX(47), CHO2X(74); ! Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta CHO3X2(129)+CH2OX(47)<=>CHO2X(74)+CH2O2X2(57) 4.180000e+21 0.000 0.000
873. CHO2X2(73) + CH2O2X(79) ⇔ CHO2X(74) + CH2O2X2(57) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.9+17.9+17.9+17.9
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C=*;R-O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -56.89
S298 (cal/mol*K) = -4.40
G298 (kcal/mol) = -55.58
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O2X(79), CH2O2X2(57); CHO2X2(73), CHO2X(74); ! Estimated using template [Abstracting;Donating] for rate rule [C=*;R-O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta CHO2X2(73)+CH2O2X(79)<=>CHO2X(74)+CH2O2X2(57) 8.360000e+21 0.000 0.000
874. CHOX2(36) + CH2O3X(155) ⇔ CHO2X(74) + CH2O2X2(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -12.81
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = -10.65
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(155), CH2O2X2(57); CHOX2(36), CHO2X(74); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(36)+CH2O3X(155)<=>CHO2X(74)+CH2O2X2(57) 5.909598e+18 0.996 29.506
875. CHOX2(36) + OCO.[Pt](190) ⇔ CH2O2X2(57) + O[CH2][Pt](46) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -9.26
S298 (cal/mol*K) = -7.09
G298 (kcal/mol) = -7.15
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCO.[Pt](190), CH2O2X2(57); CHOX2(36), O[CH2][Pt](46); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(36)+OCO.[Pt](190)<=>CH2O2X2(57)+O[CH2][Pt](46) 5.909598e+18 0.996 29.506
877. OX(6) + C2H3O2X3(210) ⇔ CHOX2(36) + CH2O2X2(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -47.42
S298 (cal/mol*K) = 6.77
G298 (kcal/mol) = -49.43
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CH2O2X2(57); C2H3O2X3(210), CHOX2(36); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H3O2X3(210)<=>CHOX2(36)+CH2O2X2(57) 3.298000e+21 0.000 0.000
878. CHO2X3(202) + CH2OX(47) ⇔ CHOX2(36) + CH2O2X2(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -55.98
S298 (cal/mol*K) = -7.68
G298 (kcal/mol) = -53.69
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(47), CH2O2X2(57); CHO2X3(202), CHOX2(36); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHO2X3(202)+CH2OX(47)<=>CHOX2(36)+CH2O2X2(57) 2.780000e+21 0.101 4.541
880. vacantX(3) + C2H3O3X3(292) ⇔ CHOX2(36) + CH2O2X2(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.7+11.0+12.7
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(190.003,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 21.11
S298 (cal/mol*K) = -1.68
G298 (kcal/mol) = 21.62
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O3X3(292), CH2O2X2(57); C2H3O3X3(292), CHOX2(36); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O3X3(292)<=>CHOX2(36)+CH2O2X2(57) 4.180000e+21 0.000 45.412
881. vacantX(3) + C2H3O3X3(293) ⇔ CHOX2(36) + CH2O2X2(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+13.8+15.7+16.6
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(109.543,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 26.18
S298 (cal/mol*K) = 4.07
G298 (kcal/mol) = 24.97
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O3X3(293), CH2O2X2(57); C2H3O3X3(293), CHOX2(36); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O3X3(293)<=>CHOX2(36)+CH2O2X2(57) 1.460000e+24 -0.213 26.181
882. CHOX2(36) + OC(O)O.[Pt](239) ⇔ CH2O2X2(57) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+11.5+13.8+15.0
SurfaceArrhenius(A=(8.8644e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -5.60
S298 (cal/mol*K) = -7.77
G298 (kcal/mol) = -3.28
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OC(O)O.[Pt](239), O[CH](O)[Pt](66); CHOX2(36), CH2O2X2(57); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX2(36)+OC(O)O.[Pt](239)<=>CH2O2X2(57)+O[CH](O)[Pt](66) 8.864397e+18 0.996 29.506
883. CHO2X2(73) + OCO.[Pt](190) ⇔ CH2O2X2(57) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.43
S298 (cal/mol*K) = -5.47
G298 (kcal/mol) = 2.06
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCO.[Pt](190), O[CH](O)[Pt](66); CHO2X2(73), CH2O2X2(57); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHO2X2(73)+OCO.[Pt](190)<=>CH2O2X2(57)+O[CH](O)[Pt](66) 5.909598e+18 0.996 29.506
884. vacantX(3) + CHO3(294) ⇔ CHO3X(149) Surface_Adsorption_Single
T/[K] 500100015002000
Sticking Coefficient +1.00+1.00+1.00+1.00
StickingCoefficient(A=1.7, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -62.23
S298 (cal/mol*K) = -46.95
G298 (kcal/mol) = -48.24
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CHO3(294), CHO3X(149); vacantX(3), CHO3X(149); ! Estimated using template [Adsorbate;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Single vacantX(3)+CHO3(294)<=>CHO3X(149) 1.700e+00 0.000 0.000 STICK
885. OX(6) + CHO3X(149) ⇔ O[O][Pt](43) + CO2X(12) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.6+0.5+6.2+9.1
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(327.989,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = 50.52
S298 (cal/mol*K) = 28.93
G298 (kcal/mol) = 41.90
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: CHO3X(149), CO2X(12); OX(6), O[O][Pt](43); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_vdW OX(6)+CHO3X(149)<=>O[O][Pt](43)+CO2X(12) 4.180000e+21 0.000 78.391
886. vacantX(3) + CHO4X(295) ⇔ OX(6) + CHO3X(149) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.8+11.9+13.4
SurfaceArrhenius(A=(1.17858e+18,'m^2/(mol*s)'), n=0, Ea=(178.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -69.63
S298 (cal/mol*K) = -22.39
G298 (kcal/mol) = -62.96
! Template reaction: Surface_Dissociation ! Flux pairs: CHO4X(295), CHO3X(149); CHO4X(295), OX(6); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+CHO4X(295)<=>OX(6)+CHO3X(149) 1.178581e+22 0.000 42.547
887. CH2O3X(155) + CH3X(7) ⇔ CHO3X(149) + C.[Pt](22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+11.5+13.6+14.7
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(123.367,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -1.51
S298 (cal/mol*K) = 8.76
G298 (kcal/mol) = -4.12
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O3X(155), CHO3X(149); CH3X(7), C.[Pt](22); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW CH2O3X(155)+CH3X(7)<=>CHO3X(149)+C.[Pt](22) 8.360000e+21 0.000 29.485
889. OX(6) + C2H4O2X(150) ⇔ CHO3X(149) + CH3X(7) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -16.59
S298 (cal/mol*K) = -13.41
G298 (kcal/mol) = -12.59
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4O2X(150), CHO3X(149); OX(6), CH3X(7); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(6)+C2H4O2X(150)<=>CHO3X(149)+CH3X(7) 1.405000e+24 -0.101 22.156
890. CH2X(16) + CH2O3X(155) ⇔ CHO3X(149) + CH3X(7) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.82
S298 (cal/mol*K) = -13.66
G298 (kcal/mol) = 0.25
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(155), CHO3X(149); CH2X(16), CH3X(7); ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(16)+CH2O3X(155)<=>CHO3X(149)+CH3X(7) 5.909598e+18 0.996 29.506
891. vacantX(3) + vacantX(3) + C2H4O3(296) ⇔ CHO3X(149) + CH3X(7) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -20.28
S298 (cal/mol*K) = -46.91
G298 (kcal/mol) = -6.31
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(296), CHO3X(149); vacantX(3), CH3X(7); vacantX(3), CH3X(7); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+C2H4O3(296)<=>CHO3X(149)+CH3X(7) 7.500e-03 0.000 1.195 STICK
892. vacantX(3) + C2H4O3X(297) ⇔ CHO3X(149) + CH3X(7) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+9.0+11.8+13.1
SurfaceArrhenius(A=(1.781e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -6.53
S298 (cal/mol*K) = -13.60
G298 (kcal/mol) = -2.47
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4O3X(297), CH3X(7); C2H4O3X(297), CHO3X(149); ! Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_vdW vacantX(3)+C2H4O3X(297)<=>CHO3X(149)+CH3X(7) 1.781000e+21 0.000 37.589
893. vacantX(3) + vacantX(3) + CH2O3(153) ⇔ HX(5) + CHO3X(149) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.1, n=0, Ea=(77.4201,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [O-H;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -10.56
S298 (cal/mol*K) = -44.53
G298 (kcal/mol) = 2.71
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(153), CHO3X(149); vacantX(3), HX(5); vacantX(3), HX(5); ! Exact match found for rate rule [O-H;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+CH2O3(153)<=>HX(5)+CHO3X(149) 1.000e-01 0.000 18.504 STICK
894. vacantX(3) + CH2O3X(155) ⇔ HX(5) + CHO3X(149) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+9.1+11.4+12.7
SurfaceArrhenius(A=(7.87264e+09,'m^2/(mol*s)'), n=1.78537, Ea=(118.565,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 19 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 1.28
S298 (cal/mol*K) = -16.55
G298 (kcal/mol) = 6.21
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH2O3X(155), HX(5); CH2O3X(155), CHO3X(149); ! From training reaction 19 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW vacantX(3)+CH2O3X(155)<=>HX(5)+CHO3X(149) 7.872641e+13 1.785 28.338
895. OX(6) + C2H3O2X(151) ⇔ CHO3X(149) + CH2X(16) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -11.76
S298 (cal/mol*K) = -4.85
G298 (kcal/mol) = -10.32
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO3X(149); C2H3O2X(151), CH2X(16); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H3O2X(151)<=>CHO3X(149)+CH2X(16) 3.298000e+21 0.000 0.000
896. CHX(17) + CH2O3X(155) ⇔ CHO3X(149) + CH2X(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#CH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 13.35
S298 (cal/mol*K) = -14.99
G298 (kcal/mol) = 17.82
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(155), CHO3X(149); CHX(17), CH2X(16); ! Estimated using template [O-R;*C] for rate rule [O-R;*#CH] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHX(17)+CH2O3X(155)<=>CHO3X(149)+CH2X(16) 5.909598e+18 0.996 29.506
897. vacantX(3) + C2H3O3X(298) ⇔ CHO3X(149) + CH2X(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -3.49
S298 (cal/mol*K) = -13.76
G298 (kcal/mol) = 0.61
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O3X(298), CHO3X(149); C2H3O3X(298), CH2X(16); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O3X(298)<=>CHO3X(149)+CH2X(16) 1.460000e+24 -0.213 12.978
898. OX(6) + C2H2O2X(152) ⇔ CHX(17) + CHO3X(149) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -37.14
S298 (cal/mol*K) = -9.34
G298 (kcal/mol) = -34.36
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO3X(149); C2H2O2X(152), CHX(17); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H2O2X(152)<=>CHX(17)+CHO3X(149) 3.298000e+21 0.000 0.000
899. CX(15) + CH2O3X(155) ⇔ CHX(17) + CHO3X(149) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*$C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -11.88
S298 (cal/mol*K) = -16.27
G298 (kcal/mol) = -7.03
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(155), CHO3X(149); CX(15), CHX(17); ! Estimated using template [O-R;*C] for rate rule [O-R;*$C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CX(15)+CH2O3X(155)<=>CHX(17)+CHO3X(149) 5.909598e+18 0.996 29.506
900. vacantX(3) + C2H2O3X(299) ⇔ CHX(17) + CHO3X(149) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -46.85
S298 (cal/mol*K) = -18.77
G298 (kcal/mol) = -41.25
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O3X(299), CHO3X(149); C2H2O3X(299), CHX(17); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O3X(299)<=>CHX(17)+CHO3X(149) 1.460000e+24 -0.213 12.978
901. HOX(8) + CHO3X(149) ⇔ OO.[Pt](65) + CO2X(12) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+6.7+10.3+12.2
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(208.905,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [OH;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 36.13
S298 (cal/mol*K) = 17.02
G298 (kcal/mol) = 31.06
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO3X(149), CO2X(12); HOX(8), OO.[Pt](65); ! Estimated using template [Abstracting;Donating] for rate rule [OH;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW HOX(8)+CHO3X(149)<=>OO.[Pt](65)+CO2X(12) 4.180000e+21 0.000 49.929
902. OX(6) + CH2O3X(155) ⇔ HOX(8) + CHO3X(149) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+8.5+11.3+12.8
SurfaceArrhenius(A=(2.27101e+16,'m^2/(mol*s)'), n=0.185633, Ea=(161.188,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 46 used for O-C=R;*=O Exact match found for rate rule [O-C=R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.71
S298 (cal/mol*K) = -3.37
G298 (kcal/mol) = 4.71
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(155), CHO3X(149); OX(6), HOX(8); ! From training reaction 46 used for O-C=R;*=O ! Exact match found for rate rule [O-C=R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(6)+CH2O3X(155)<=>HOX(8)+CHO3X(149) 2.271010e+20 0.186 38.525 DUPLICATE
903. OX(6) + CH2O3X(155) ⇔ HOX(8) + CHO3X(149) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.71
S298 (cal/mol*K) = -3.37
G298 (kcal/mol) = 4.71
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(155), CHO3X(149); OX(6), HOX(8); ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(6)+CH2O3X(155)<=>HOX(8)+CHO3X(149) 8.140000e+24 -0.274 52.199 DUPLICATE
904. vacantX(3) + vacantX(3) + CH2O4(300) ⇔ HOX(8) + CHO3X(149) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -59.38
S298 (cal/mol*K) = -36.85
G298 (kcal/mol) = -48.40
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O4(300), CHO3X(149); vacantX(3), HOX(8); vacantX(3), HOX(8); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+CH2O4(300)<=>HOX(8)+CHO3X(149) 1.500e-02 0.000 1.195 STICK
905. OX(6) + C2HO2X(156) ⇔ CX(15) + CHO3X(149) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -11.81
S298 (cal/mol*K) = -8.17
G298 (kcal/mol) = -9.38
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO3X(149); C2HO2X(156), CX(15); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2HO2X(156)<=>CX(15)+CHO3X(149) 3.298000e+21 0.000 0.000
906. vacantX(3) + C2HO3X(301) ⇔ CX(15) + CHO3X(149) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -35.92
S298 (cal/mol*K) = 8.70
G298 (kcal/mol) = -38.51
! Template reaction: Surface_Dissociation ! Flux pairs: C2HO3X(301), CHO3X(149); C2HO3X(301), CX(15); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2HO3X(301)<=>CX(15)+CHO3X(149) 1.460000e+24 -0.213 12.978
907. OX(6) + C2H3O3X(157) ⇔ CHO3X(149) + CH2OX(47) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -11.92
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = -10.44
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO3X(149); C2H3O3X(157), CH2OX(47); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H3O3X(157)<=>CHO3X(149)+CH2OX(47) 3.298000e+21 0.000 0.000
908. CHX(17) + CH2O4X(302) ⇔ CHO3X(149) + CH2OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -51.52
S298 (cal/mol*K) = -7.68
G298 (kcal/mol) = -49.23
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O4X(302), CHO3X(149); CHX(17), CH2OX(47); ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHX(17)+CH2O4X(302)<=>CHO3X(149)+CH2OX(47) 2.954799e+18 0.996 29.506
909. O[C]#[Pt](54) + CH2O3X(155) ⇔ CHO3X(149) + CH2OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.35
S298 (cal/mol*K) = -6.82
G298 (kcal/mol) = 17.39
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(155), CHO3X(149); O[C]#[Pt](54), CH2OX(47); ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O[C]#[Pt](54)+CH2O3X(155)<=>CHO3X(149)+CH2OX(47) 5.909598e+18 0.996 29.506
910. vacantX(3) + C2H3O4X(271) ⇔ CHO3X(149) + CH2OX(47) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -6.28
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -3.78
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O4X(271), CHO3X(149); C2H3O4X(271), CH2OX(47); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O4X(271)<=>CHO3X(149)+CH2OX(47) 1.460000e+24 -0.213 12.978
911. OX(6) + C2H2O3X(158) ⇔ O[C]#[Pt](54) + CHO3X(149) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -67.48
S298 (cal/mol*K) = -17.34
G298 (kcal/mol) = -62.31
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO3X(149); C2H2O3X(158), O[C]#[Pt](54); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H2O3X(158)<=>O[C]#[Pt](54)+CHO3X(149) 3.298000e+21 0.000 0.000
912. CX(15) + CH2O4X(302) ⇔ O[C]#[Pt](54) + CHO3X(149) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -78.75
S298 (cal/mol*K) = -17.12
G298 (kcal/mol) = -73.65
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O4X(302), CHO3X(149); CX(15), O[C]#[Pt](54); ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(15)+CH2O4X(302)<=>O[C]#[Pt](54)+CHO3X(149) 2.954799e+18 0.996 29.506
913. vacantX(3) + C2H2O4X(303) ⇔ O[C]#[Pt](54) + CHO3X(149) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -54.72
S298 (cal/mol*K) = -16.38
G298 (kcal/mol) = -49.84
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O4X(303), CHO3X(149); C2H2O4X(303), O[C]#[Pt](54); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O4X(303)<=>O[C]#[Pt](54)+CHO3X(149) 1.460000e+24 -0.213 12.978
914. OX(6) + C2HO3X(159) ⇔ OCX(13) + CHO3X(149) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -44.27
S298 (cal/mol*K) = -12.60
G298 (kcal/mol) = -40.51
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO3X(149); C2HO3X(159), OCX(13); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2HO3X(159)<=>OCX(13)+CHO3X(149) 3.298000e+21 0.000 0.000
915. OX(6) + C2HO3X(301) ⇔ OCX(13) + CHO3X(149) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -84.87
S298 (cal/mol*K) = 11.77
G298 (kcal/mol) = -88.38
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2HO3X(301), CHO3X(149); OX(6), OCX(13); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C2HO3X(301)<=>OCX(13)+CHO3X(149) 4.180000e+21 0.000 0.000
916. vacantX(3) + C2HO4X(230) ⇔ OCX(13) + CHO3X(149) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -28.55
S298 (cal/mol*K) = -19.00
G298 (kcal/mol) = -22.89
! Template reaction: Surface_Dissociation ! Flux pairs: C2HO4X(230), CHO3X(149); C2HO4X(230), OCX(13); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2HO4X(230)<=>OCX(13)+CHO3X(149) 1.460000e+24 -0.213 12.978
917. vacantX(3) + C2HO4X(304) ⇔ OCX(13) + CHO3X(149) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+11.6+13.6+14.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(116.014,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = -19.66
S298 (cal/mol*K) = -13.49
G298 (kcal/mol) = -15.64
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: C2HO4X(304), CHO3X(149); C2HO4X(304), OCX(13); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta vacantX(3)+C2HO4X(304)<=>OCX(13)+CHO3X(149) 4.180000e+21 0.000 27.728
918. HOX(8) + CH2O3X(155) ⇔ H2OX(9) + CHO3X(149) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+15.1+16.0+16.5
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(54.515,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -19.01
S298 (cal/mol*K) = -11.49
G298 (kcal/mol) = -15.59
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O3X(155), CHO3X(149); HOX(8), H2OX(9); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW HOX(8)+CH2O3X(155)<=>H2OX(9)+CHO3X(149) 8.360000e+21 0.000 13.029
919. OX(6) + C2H2O3X(299) ⇔ CHOX(37) + CHO3X(149) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -63.16
S298 (cal/mol*K) = -9.82
G298 (kcal/mol) = -60.23
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H2O3X(299), CHO3X(149); OX(6), CHOX(37); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C2H2O3X(299)<=>CHOX(37)+CHO3X(149) 4.180000e+21 0.000 0.000
920. OX(6) + C2H2O3X(161) ⇔ CHOX(37) + CHO3X(149) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -43.34
S298 (cal/mol*K) = -13.60
G298 (kcal/mol) = -39.29
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2O3X(161), CHO3X(149); OX(6), CHOX(37); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(6)+C2H2O3X(161)<=>CHOX(37)+CHO3X(149) 1.405000e+24 -0.101 22.156
921. OCX(13) + CH2O3X(155) ⇔ CHOX(37) + CHO3X(149) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 40 used for O-R;*=C=R Exact match found for rate rule [O-R;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 20.77
S298 (cal/mol*K) = -10.38
G298 (kcal/mol) = 23.86
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(155), CHO3X(149); OCX(13), CHOX(37); ! From training reaction 40 used for O-R;*=C=R ! Exact match found for rate rule [O-R;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OCX(13)+CH2O3X(155)<=>CHOX(37)+CHO3X(149) 5.909598e+18 0.996 29.506
922. vacantX(3) + vacantX(3) + C2H2O4(176) ⇔ CHOX(37) + CHO3X(149) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -35.77
S298 (cal/mol*K) = -51.38
G298 (kcal/mol) = -20.46
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O4(176), CHO3X(149); vacantX(3), CHOX(37); vacantX(3), CHOX(37); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+C2H2O4(176)<=>CHOX(37)+CHO3X(149) 7.500e-03 0.000 1.195 STICK
923. vacantX(3) + C2H2O4X(305) ⇔ CHOX(37) + CHO3X(149) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = -93.96
S298 (cal/mol*K) = -13.69
G298 (kcal/mol) = -89.88
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: C2H2O4X(305), CHO3X(149); C2H2O4X(305), CHOX(37); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta vacantX(3)+C2H2O4X(305)<=>CHOX(37)+CHO3X(149) 4.180000e+21 0.000 0.000
924. vacantX(3) + C2H2O4X(306) ⇔ CHOX(37) + CHO3X(149) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+9.0+11.8+13.1
SurfaceArrhenius(A=(1.781e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -18.31
S298 (cal/mol*K) = -22.13
G298 (kcal/mol) = -11.71
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H2O4X(306), CHOX(37); C2H2O4X(306), CHO3X(149); ! Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_vdW vacantX(3)+C2H2O4X(306)<=>CHOX(37)+CHO3X(149) 1.781000e+21 0.000 37.589
925. OX(6) + C2H2O4X2(162) ⇔ CHO2X2(73) + CHO3X(149) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -31.79
S298 (cal/mol*K) = -0.92
G298 (kcal/mol) = -31.52
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO3X(149); C2H2O4X2(162), CHO2X2(73); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H2O4X2(162)<=>CHO2X2(73)+CHO3X(149) 3.298000e+21 0.000 0.000
926. COX2(246) + CH2O4X(302) ⇔ CHO2X2(73) + CHO3X(149) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -44.64
S298 (cal/mol*K) = -11.28
G298 (kcal/mol) = -41.27
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O4X(302), CHO3X(149); COX2(246), CHO2X2(73); ! Estimated using template [O-R;*C] for rate rule [O-O;*#C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW COX2(246)+CH2O4X(302)<=>CHO2X2(73)+CHO3X(149) 2.954799e+18 0.996 29.506
927. vacantX(3) + C2H2O5X2(307) ⇔ CHO2X2(73) + CHO3X(149) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -11.97
S298 (cal/mol*K) = -9.39
G298 (kcal/mol) = -9.17
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O5X2(307), CHO3X(149); C2H2O5X2(307), CHO2X2(73); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O5X2(307)<=>CHO2X2(73)+CHO3X(149) 1.460000e+24 -0.213 12.978
928. OX(6) + C2H2O4X(303) ⇔ CHO2X(74) + CHO3X(149) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -76.75
S298 (cal/mol*K) = -4.70
G298 (kcal/mol) = -75.34
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H2O4X(303), CHO3X(149); OX(6), CHO2X(74); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C2H2O4X(303)<=>CHO2X(74)+CHO3X(149) 4.180000e+21 0.000 0.000
929. CHO2X(74) + CHO3X(149) ⇔ CO2X(12) + CH2O3X(155) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+11.7+13.7+14.7
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(112.801,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 2.36
S298 (cal/mol*K) = 18.32
G298 (kcal/mol) = -3.10
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO3X(149), CH2O3X(155); CHO2X(74), CO2X(12); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_double_vdW CHO2X(74)+CHO3X(149)<=>CO2X(12)+CH2O3X(155) 4.180000e+21 0.000 26.960 DUPLICATE
930. CHO2X(74) + CHO3X(149) ⇔ CO2X(12) + CH2O3X(155) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+11.7+13.7+14.7
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(112.801,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-O-H] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 2.36
S298 (cal/mol*K) = 18.32
G298 (kcal/mol) = -3.10
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO3X(149), CH2O3X(155); CHO2X(74), CO2X(12); ! Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-O-H] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW CHO2X(74)+CHO3X(149)<=>CO2X(12)+CH2O3X(155) 4.180000e+21 0.000 26.960 DUPLICATE
931. OX(6) + C2H2O4X(164) ⇔ CHO2X(74) + CHO3X(149) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -40.96
S298 (cal/mol*K) = -9.05
G298 (kcal/mol) = -38.27
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2O4X(164), CHO3X(149); OX(6), CHO2X(74); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(6)+C2H2O4X(164)<=>CHO2X(74)+CHO3X(149) 2.810000e+24 -0.101 22.156
932. OCX(13) + CH2O4X(302) ⇔ CHO2X(74) + CHO3X(149) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -51.82
S298 (cal/mol*K) = -8.51
G298 (kcal/mol) = -49.28
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O4X(302), CHO3X(149); OCX(13), CHO2X(74); ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OCX(13)+CH2O4X(302)<=>CHO2X(74)+CHO3X(149) 2.954799e+18 0.996 29.506
933. vacantX(3) + vacantX(3) + C2H2O5(308) ⇔ CHO2X(74) + CHO3X(149) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -38.61
S298 (cal/mol*K) = -46.76
G298 (kcal/mol) = -24.68
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O5(308), CHO3X(149); vacantX(3), CHO2X(74); vacantX(3), CHO2X(74); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+C2H2O5(308)<=>CHO2X(74)+CHO3X(149) 1.500e-02 0.000 1.195 STICK
934. vacantX(3) + C2H2O5X(309) ⇔ CHO2X(74) + CHO3X(149) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = -107.55
S298 (cal/mol*K) = -8.57
G298 (kcal/mol) = -104.99
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: C2H2O5X(309), CHO3X(149); C2H2O5X(309), CHO2X(74); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta vacantX(3)+C2H2O5X(309)<=>CHO2X(74)+CHO3X(149) 4.180000e+21 0.000 0.000
935. vacantX(3) + C2H2O5X(310) ⇔ CHO2X(74) + CHO3X(149) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -21.14
S298 (cal/mol*K) = -17.51
G298 (kcal/mol) = -15.92
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H2O5X(310), CHO2X(74); C2H2O5X(310), CHO3X(149); ! Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW vacantX(3)+C2H2O5X(310)<=>CHO2X(74)+CHO3X(149) 3.562000e+21 0.000 37.589
936. CHO3X(149) + O[CH2][Pt](46) ⇔ CO2X(12) + OCO.[Pt](190) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+12.3+14.0+14.9
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(102.725,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -1.19
S298 (cal/mol*K) = 18.17
G298 (kcal/mol) = -6.60
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO3X(149), OCO.[Pt](190); O[CH2][Pt](46), CO2X(12); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_double_vdW CHO3X(149)+O[CH2][Pt](46)<=>CO2X(12)+OCO.[Pt](190) 4.180000e+21 0.000 24.552
937. CHO3X(149) + O[CH2][Pt](46) ⇔ CH2OX(31) + CH2O3X(155) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+10.6+12.9+14.1
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(134.878,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-O-H] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 10.11
S298 (cal/mol*K) = 21.58
G298 (kcal/mol) = 3.68
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO3X(149), CH2O3X(155); O[CH2][Pt](46), CH2OX(31); ! Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-O-H] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW CHO3X(149)+O[CH2][Pt](46)<=>CH2OX(31)+CH2O3X(155) 4.180000e+21 0.000 32.237
938. OX(6) + C2H4O3X(199) ⇔ CHO3X(149) + O[CH2][Pt](46) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -24.76
S298 (cal/mol*K) = -7.87
G298 (kcal/mol) = -22.41
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4O3X(199), CHO3X(149); OX(6), O[CH2][Pt](46); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(6)+C2H4O3X(199)<=>CHO3X(149)+O[CH2][Pt](46) 1.405000e+24 -0.101 22.156
939. CH2X(16) + CH2O4X(302) ⇔ CHO3X(149) + O[CH2][Pt](46) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -63.02
S298 (cal/mol*K) = -8.81
G298 (kcal/mol) = -60.39
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O4X(302), CHO3X(149); CH2X(16), O[CH2][Pt](46); ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2X(16)+CH2O4X(302)<=>CHO3X(149)+O[CH2][Pt](46) 2.954799e+18 0.996 29.506
940. CH2OX(47) + CH2O3X(155) ⇔ CHO3X(149) + O[CH2][Pt](46) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.85
S298 (cal/mol*K) = -16.12
G298 (kcal/mol) = 6.65
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(155), CHO3X(149); CH2OX(47), O[CH2][Pt](46); ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(47)+CH2O3X(155)<=>CHO3X(149)+O[CH2][Pt](46) 5.909598e+18 0.996 29.506
941. vacantX(3) + vacantX(3) + C2H4O4(311) ⇔ CHO3X(149) + O[CH2][Pt](46) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -20.48
S298 (cal/mol*K) = -40.99
G298 (kcal/mol) = -8.27
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O4(311), CHO3X(149); vacantX(3), O[CH2][Pt](46); vacantX(3), O[CH2][Pt](46); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+C2H4O4(311)<=>CHO3X(149)+O[CH2][Pt](46) 7.500e-03 0.000 1.195 STICK
942. vacantX(3) + C2H4O4X(312) ⇔ CHO3X(149) + O[CH2][Pt](46) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+9.0+11.8+13.1
SurfaceArrhenius(A=(1.781e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -6.73
S298 (cal/mol*K) = -7.69
G298 (kcal/mol) = -4.44
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4O4X(312), O[CH2][Pt](46); C2H4O4X(312), CHO3X(149); ! Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_vdW vacantX(3)+C2H4O4X(312)<=>CHO3X(149)+O[CH2][Pt](46) 1.781000e+21 0.000 37.589
943. OX(6) + C2H2O3X2(219) ⇔ CHOX2(36) + CHO3X(149) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -39.34
S298 (cal/mol*K) = -3.07
G298 (kcal/mol) = -38.43
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO3X(149); C2H2O3X2(219), CHOX2(36); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H2O3X2(219)<=>CHOX2(36)+CHO3X(149) 3.298000e+21 0.000 0.000
944. COX2(246) + CH2O3X(155) ⇔ CHOX2(36) + CHO3X(149) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 22.77
S298 (cal/mol*K) = -10.75
G298 (kcal/mol) = 25.98
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(155), CHO3X(149); COX2(246), CHOX2(36); ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW COX2(246)+CH2O3X(155)<=>CHOX2(36)+CHO3X(149) 5.909598e+18 0.996 29.506
945. vacantX(3) + C2H2O4X2(313) ⇔ CHOX2(36) + CHO3X(149) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -14.31
S298 (cal/mol*K) = -11.60
G298 (kcal/mol) = -10.86
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O4X2(313), CHO3X(149); C2H2O4X2(313), CHOX2(36); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O4X2(313)<=>CHOX2(36)+CHO3X(149) 1.460000e+24 -0.213 12.978
946. OX(6) + C2HO4X(229) ⇔ CO2X(12) + CHO3X(149) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -56.42
S298 (cal/mol*K) = 5.09
G298 (kcal/mol) = -57.93
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: C2HO4X(229), CHO3X(149); OX(6), CO2X(12); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_vdW OX(6)+C2HO4X(229)<=>CO2X(12)+CHO3X(149) 4.180000e+21 0.000 0.000
947. OX(6) + C2HO4X(230) ⇔ CO2X(12) + CHO3X(149) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.4+17.5+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(1.91134,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -32.39
S298 (cal/mol*K) = -4.96
G298 (kcal/mol) = -30.91
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: C2HO4X(230), CHO3X(149); OX(6), CO2X(12); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_vdW OX(6)+C2HO4X(230)<=>CO2X(12)+CHO3X(149) 4.180000e+21 0.000 0.457
948. vacantX(3) + C2HO5X(314) ⇔ CO2X(12) + CHO3X(149) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -32.15
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = -31.85
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2HO5X(314), CHO3X(149); C2HO5X(314), CO2X(12); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2HO5X(314)<=>CO2X(12)+CHO3X(149) 5.140126e+22 0.829 11.366
949. vacantX(3) + C2HO5X(315) ⇔ CO2X(12) + CHO3X(149) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -35.03
S298 (cal/mol*K) = -1.01
G298 (kcal/mol) = -34.73
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2HO5X(315), CHO3X(149); C2HO5X(315), CO2X(12); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2HO5X(315)<=>CO2X(12)+CHO3X(149) 5.140126e+22 0.829 11.366
950. CHO3X(149) + O[CH](O)[Pt](66) ⇔ CO2X(12) + OC(O)O.[Pt](239) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+12.8+14.4+15.2
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(92.2887,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -4.85
S298 (cal/mol*K) = 18.85
G298 (kcal/mol) = -10.47
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO3X(149), OC(O)O.[Pt](239); O[CH](O)[Pt](66), CO2X(12); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_double_vdW CHO3X(149)+O[CH](O)[Pt](66)<=>CO2X(12)+OC(O)O.[Pt](239) 4.180000e+21 0.000 22.058
951. CHO3X(149) + O[CH](O)[Pt](66) ⇔ CH2O2X(58) + CH2O3X(155) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.0+14.0+15.3+15.9
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(75.6259,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-O-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -10.71
S298 (cal/mol*K) = 22.89
G298 (kcal/mol) = -17.53
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO3X(149), CH2O3X(155); O[CH](O)[Pt](66), CH2O2X(58); ! Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-O-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_double_vdW CHO3X(149)+O[CH](O)[Pt](66)<=>CH2O2X(58)+CH2O3X(155) 8.360000e+21 0.000 18.075
952. OX(6) + C2H4O4X(249) ⇔ CHO3X(149) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -18.09
S298 (cal/mol*K) = -10.03
G298 (kcal/mol) = -15.10
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4O4X(249), CHO3X(149); OX(6), O[CH](O)[Pt](66); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(6)+C2H4O4X(249)<=>CHO3X(149)+O[CH](O)[Pt](66) 1.405000e+24 -0.101 22.156
953. CH2OX(47) + CH2O4X(302) ⇔ CHO3X(149) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -55.86
S298 (cal/mol*K) = -15.02
G298 (kcal/mol) = -51.38
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O4X(302), CHO3X(149); CH2OX(47), O[CH](O)[Pt](66); ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2OX(47)+CH2O4X(302)<=>CHO3X(149)+O[CH](O)[Pt](66) 2.954799e+18 0.996 29.506
954. CH2O2X(79) + CH2O3X(155) ⇔ CHO3X(149) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -33.09
S298 (cal/mol*K) = -14.83
G298 (kcal/mol) = -28.67
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(155), CHO3X(149); CH2O2X(79), O[CH](O)[Pt](66); ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2O2X(79)+CH2O3X(155)<=>CHO3X(149)+O[CH](O)[Pt](66) 5.909598e+18 0.996 29.506
955. vacantX(3) + vacantX(3) + C2H4O5(316) ⇔ CHO3X(149) + O[CH](O)[Pt](66) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -19.98
S298 (cal/mol*K) = -46.42
G298 (kcal/mol) = -6.15
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O5(316), CHO3X(149); vacantX(3), O[CH](O)[Pt](66); vacantX(3), O[CH](O)[Pt](66); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+C2H4O5(316)<=>CHO3X(149)+O[CH](O)[Pt](66) 7.500e-03 0.000 1.195 STICK
956. vacantX(3) + C2H4O5X(317) ⇔ CHO3X(149) + O[CH](O)[Pt](66) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+9.0+11.8+13.1
SurfaceArrhenius(A=(1.781e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -6.23
S298 (cal/mol*K) = -13.11
G298 (kcal/mol) = -2.32
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4O5X(317), O[CH](O)[Pt](66); C2H4O5X(317), CHO3X(149); ! Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_vdW vacantX(3)+C2H4O5X(317)<=>CHO3X(149)+O[CH](O)[Pt](66) 1.781000e+21 0.000 37.589
957. OX(6) + C2H3O4X(270) ⇔ CHO3X(149) + CH2O2X(58) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -49.35
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -48.10
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: C2H3O4X(270), CHO3X(149); OX(6), CH2O2X(58); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_vdW OX(6)+C2H3O4X(270)<=>CHO3X(149)+CH2O2X(58) 4.180000e+21 0.000 0.000
958. OX(6) + C2H3O4X(271) ⇔ CHO3X(149) + CH2O2X(58) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.3+16.5+16.8+17.0
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(22.2416,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -27.22
S298 (cal/mol*K) = 3.73
G298 (kcal/mol) = -28.33
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: C2H3O4X(271), CHO3X(149); OX(6), CH2O2X(58); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_vdW OX(6)+C2H3O4X(271)<=>CHO3X(149)+CH2O2X(58) 4.180000e+21 0.000 5.316
959. HOX(8) + C2H2O4X(306) ⇔ CHO3X(149) + CH2O2X(58) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(1.29992,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -32.55
S298 (cal/mol*K) = -19.06
G298 (kcal/mol) = -26.87
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H2O4X(306), CHO3X(149); HOX(8), CH2O2X(58); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW HOX(8)+C2H2O4X(306)<=>CHO3X(149)+CH2O2X(58) 4.180000e+21 0.000 0.311
960. CHO2X(114) + CH2O3X(155) ⇔ CHO3X(149) + CH2O2X(58) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+12.8+14.5+15.4
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(98.3075,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -7.88
S298 (cal/mol*K) = 0.80
G298 (kcal/mol) = -8.12
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O3X(155), CHO3X(149); CHO2X(114), CH2O2X(58); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW CHO2X(114)+CH2O3X(155)<=>CHO3X(149)+CH2O2X(58) 8.360000e+21 0.000 23.496
961. CHOX(37) + CH2O4X(302) ⇔ CHO3X(149) + CH2O2X(58) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -56.16
S298 (cal/mol*K) = -4.53
G298 (kcal/mol) = -54.81
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O4X(302), CHO3X(149); CHOX(37), CH2O2X(58); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW CHOX(37)+CH2O4X(302)<=>CHO3X(149)+CH2O2X(58) 4.180000e+21 0.000 0.000
962. CHO3X(149) + CH2O2X(58) ⇔ CHO2X(74) + CH2O3X(155) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.9+14.2+15.4+15.9
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(64.6835,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -16.43
S298 (cal/mol*K) = 6.40
G298 (kcal/mol) = -18.34
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CHO3X(149), CH2O3X(155); CH2O2X(58), CHO2X(74); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_Single_vdW CHO3X(149)+CH2O2X(58)<=>CHO2X(74)+CH2O3X(155) 4.180000e+21 0.000 15.460
963. vacantX(3) + C2H3O5X(318) ⇔ CHO3X(149) + CH2O2X(58) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -33.52
S298 (cal/mol*K) = -6.83
G298 (kcal/mol) = -31.48
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H3O5X(318), CHO3X(149); C2H3O5X(318), CH2O2X(58); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H3O5X(318)<=>CHO3X(149)+CH2O2X(58) 5.140126e+22 0.829 11.366
964. vacantX(3) + C2H3O5X(319) ⇔ CHO3X(149) + CH2O2X(58) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -58.02
S298 (cal/mol*K) = -0.14
G298 (kcal/mol) = -57.98
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H3O5X(319), CHO3X(149); C2H3O5X(319), CH2O2X(58); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H3O5X(319)<=>CHO3X(149)+CH2O2X(58) 5.140126e+22 0.829 11.366
965. CHOX2(36) + CH2O4X(302) ⇔ CHO3X(149) + CH2O2X2(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -64.07
S298 (cal/mol*K) = -19.40
G298 (kcal/mol) = -58.29
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O4X(302), CHO3X(149); CHOX2(36), CH2O2X2(57); ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CHOX2(36)+CH2O4X(302)<=>CHO3X(149)+CH2O2X2(57) 2.954799e+18 0.996 29.506
966. CHO2X2(73) + CH2O3X(155) ⇔ CHO3X(149) + CH2O2X2(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.34
S298 (cal/mol*K) = -18.86
G298 (kcal/mol) = 8.96
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(155), CHO3X(149); CHO2X2(73), CH2O2X2(57); ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHO2X2(73)+CH2O3X(155)<=>CHO3X(149)+CH2O2X2(57) 5.909598e+18 0.996 29.506
967. CHO3X(149) + CHO3X(149) ⇔ CO2X(12) + CH2O4X(302) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4+4.1+8.6+10.9
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(258.647,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 53.62
S298 (cal/mol*K) = 30.48
G298 (kcal/mol) = 44.53
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO3X(149), CH2O4X(302); CHO3X(149), CO2X(12); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_double_vdW CHO3X(149)+CHO3X(149)<=>CO2X(12)+CH2O4X(302) 4.180000e+21 0.000 61.818
968. OX(6) + C2H2O5X(310) ⇔ CHO3X(149) + CHO3X(149) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+8.5+11.3+12.8
SurfaceArrhenius(A=(2.27101e+16,'m^2/(mol*s)'), n=0.185633, Ea=(161.188,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 46 used for O-C=R;*=O Exact match found for rate rule [O-C=R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -26.78
S298 (cal/mol*K) = -25.43
G298 (kcal/mol) = -19.20
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2O5X(310), CHO3X(149); OX(6), CHO3X(149); ! From training reaction 46 used for O-C=R;*=O ! Exact match found for rate rule [O-C=R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(6)+C2H2O5X(310)<=>CHO3X(149)+CHO3X(149) 2.271010e+20 0.186 38.525
969. vacantX(3) + vacantX(3) + C2H2O6(320) ⇔ CHO3X(149) + CHO3X(149) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -46.89
S298 (cal/mol*K) = -52.10
G298 (kcal/mol) = -31.36
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O6(320), CHO3X(149); vacantX(3), CHO3X(149); vacantX(3), CHO3X(149); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+C2H2O6(320)<=>CHO3X(149)+CHO3X(149) 1.500e-02 0.000 1.195 STICK
974. OX(6) + CO.[Pt](45) ⇔ O[O][Pt](43) + CH3X(7) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.1+8.8+12.5+14.3
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(210.555,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 50.32
S298 (cal/mol*K) = 14.52
G298 (kcal/mol) = 46.00
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](45), CH3X(7); OX(6), O[O][Pt](43); ! Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW OX(6)+CO.[Pt](45)<=>O[O][Pt](43)+CH3X(7) 1.405000e+24 -0.101 50.324
975. OX(6) + CO.[Pt](45) ⇔ HX(5) + OC[O][Pt](184) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+12.2+14.8+16.2
SurfaceArrhenius(A=(7.17392e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 7.12
G298 (kcal/mol) = -4.32
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](45), OC[O][Pt](184); OX(6), HX(5); ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW OX(6)+CO.[Pt](45)<=>HX(5)+OC[O][Pt](184) 7.173922e+24 -0.188 37.177
976. OX(6) + CO.[Pt](45) ⇔ HX(5) + CO[O][Pt](321) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+7.7+11.7+13.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(232.858,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 55.65
S298 (cal/mol*K) = 16.04
G298 (kcal/mol) = 50.87
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](45), CO[O][Pt](321); OX(6), HX(5); ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW OX(6)+CO.[Pt](45)<=>HX(5)+CO[O][Pt](321) 2.391307e+24 -0.188 55.654
977. HOX(8) + CC.[Pt](27) ⇔ CH3X(7) + CO.[Pt](45) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+12.7+14.4+15.3
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(100.191,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -7.40
S298 (cal/mol*K) = -17.05
G298 (kcal/mol) = -2.32
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CC.[Pt](27), CO.[Pt](45); HOX(8), CH3X(7); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW HOX(8)+CC.[Pt](27)<=>CH3X(7)+CO.[Pt](45) 8.360000e+21 0.000 23.946
979. CH2X(16) + CO.[Pt](45) ⇔ HOX(8) + C[CH2][Pt](32) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.52
S298 (cal/mol*K) = 8.05
G298 (kcal/mol) = 1.12
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](45), C[CH2][Pt](32); CH2X(16), HOX(8); ! Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CH2X(16)+CO.[Pt](45)<=>HOX(8)+C[CH2][Pt](32) 2.954799e+18 0.996 29.506
983. CH2X(16) + CO.[Pt](45) ⇔ HX(5) + OC[CH2][Pt](187) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+11.5+13.8+15.0
SurfaceArrhenius(A=(8.8644e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -9.30
S298 (cal/mol*K) = 2.93
G298 (kcal/mol) = -10.17
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](45), OC[CH2][Pt](187); CH2X(16), HX(5); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH2X(16)+CO.[Pt](45)<=>HX(5)+OC[CH2][Pt](187) 8.864397e+18 0.996 29.506
984. CH2X(16) + CO.[Pt](45) ⇔ HX(5) + CO[CH2][Pt](322) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -0.95
S298 (cal/mol*K) = 7.64
G298 (kcal/mol) = -3.23
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](45), CO[CH2][Pt](322); CH2X(16), HX(5); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2X(16)+CO.[Pt](45)<=>HX(5)+CO[CH2][Pt](322) 2.954799e+18 0.996 29.506
985. CHX(17) + CO.[Pt](45) ⇔ HOX(8) + C2H4X(38) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-C-3R;*#CH] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 18.79
S298 (cal/mol*K) = 6.24
G298 (kcal/mol) = 16.93
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](45), C2H4X(38); CHX(17), HOX(8); ! Estimated using template [O-R;*C] for rate rule [O-C-3R;*#CH] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW CHX(17)+CO.[Pt](45)<=>HOX(8)+C2H4X(38) 2.954799e+18 0.996 29.506
987. CHX(17) + CO.[Pt](45) ⇔ HX(5) + C2H4OX(188) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+11.5+13.8+15.0
SurfaceArrhenius(A=(8.8644e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 19.59
S298 (cal/mol*K) = 6.71
G298 (kcal/mol) = 17.59
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](45), C2H4OX(188); CHX(17), HX(5); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHX(17)+CO.[Pt](45)<=>HX(5)+C2H4OX(188) 8.864397e+18 0.996 29.506
988. CHX(17) + CO.[Pt](45) ⇔ HX(5) + C2H4OX(323) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+7.3+10.9+12.7
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(193.774,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 46.31
S298 (cal/mol*K) = 11.20
G298 (kcal/mol) = 42.98
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](45), C2H4OX(323); CHX(17), HX(5); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CHX(17)+CO.[Pt](45)<=>HX(5)+C2H4OX(323) 2.954799e+18 0.996 46.313
990. OO.[Pt](65) + CH3X(7) ⇔ HOX(8) + CO.[Pt](45) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.9+17.9+17.9+17.9
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [HO-OH;*C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -35.94
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = -35.16
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH3X(7), CO.[Pt](45); OO.[Pt](65), HOX(8); ! Estimated using template [Donating;Abstracting] for rate rule [HO-OH;*C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW OO.[Pt](65)+CH3X(7)<=>HOX(8)+CO.[Pt](45) 8.360000e+21 0.000 0.000
991. CX(15) + CO.[Pt](45) ⇔ HOX(8) + C[C]#[Pt](50) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+9.6+12.2+13.5
SurfaceArrhenius(A=(1.83172e+15,'m^2/(mol*s)'), n=0.590661, Ea=(142.32,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -11.73
S298 (cal/mol*K) = 14.54
G298 (kcal/mol) = -16.06
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](45), C[C]#[Pt](50); CX(15), HOX(8); ! Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(15)+CO.[Pt](45)<=>HOX(8)+C[C]#[Pt](50) 1.831717e+19 0.591 34.015
993. CX(15) + CO.[Pt](45) ⇔ HX(5) + OC[C]#[Pt](191) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+11.5+13.8+15.0
SurfaceArrhenius(A=(8.8644e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -17.95
S298 (cal/mol*K) = 7.12
G298 (kcal/mol) = -20.07
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](45), OC[C]#[Pt](191); CX(15), HX(5); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CX(15)+CO.[Pt](45)<=>HX(5)+OC[C]#[Pt](191) 8.864397e+18 0.996 29.506
994. CX(15) + CO.[Pt](45) ⇔ HX(5) + CO[C]#[Pt](324) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -32.48
S298 (cal/mol*K) = -61.55
G298 (kcal/mol) = -14.14
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](45), CO[C]#[Pt](324); CX(15), HX(5); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CX(15)+CO.[Pt](45)<=>HX(5)+CO[C]#[Pt](324) 2.954799e+18 0.996 29.506
995. CH2OX(47) + CO.[Pt](45) ⇔ HOX(8) + C[CH](O)[Pt](59) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.71
S298 (cal/mol*K) = 7.04
G298 (kcal/mol) = 3.61
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](45), C[CH](O)[Pt](59); CH2OX(47), HOX(8); ! Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CH2OX(47)+CO.[Pt](45)<=>HOX(8)+C[CH](O)[Pt](59) 2.954799e+18 0.996 29.506
997. CH2OX(47) + CO.[Pt](45) ⇔ HX(5) + C2H5O2X(192) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+11.5+13.8+15.0
SurfaceArrhenius(A=(8.8644e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 2.17
S298 (cal/mol*K) = -7.22
G298 (kcal/mol) = 4.32
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](45), C2H5O2X(192); CH2OX(47), HX(5); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH2OX(47)+CO.[Pt](45)<=>HX(5)+C2H5O2X(192) 8.864397e+18 0.996 29.506
998. CH2OX(47) + CO.[Pt](45) ⇔ HX(5) + C2H5O2X(261) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.70
S298 (cal/mol*K) = -0.47
G298 (kcal/mol) = 5.84
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](45), C2H5O2X(261); CH2OX(47), HX(5); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2OX(47)+CO.[Pt](45)<=>HX(5)+C2H5O2X(261) 2.954799e+18 0.996 29.506
999. O[C]#[Pt](54) + CO.[Pt](45) ⇔ HOX(8) + C2H4OX(75) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+9.6+12.2+13.5
SurfaceArrhenius(A=(1.83172e+15,'m^2/(mol*s)'), n=0.590661, Ea=(142.32,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 13.99
S298 (cal/mol*K) = 16.58
G298 (kcal/mol) = 9.05
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](45), C2H4OX(75); O[C]#[Pt](54), HOX(8); ! Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW O[C]#[Pt](54)+CO.[Pt](45)<=>HOX(8)+C2H4OX(75) 1.831717e+19 0.591 34.015
1001. O[C]#[Pt](54) + CO.[Pt](45) ⇔ CH2O2X(79) + CH3X(7) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+9.8+13.1+14.8
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(192.5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 46.01
S298 (cal/mol*K) = 9.05
G298 (kcal/mol) = 43.31
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](45), CH2O2X(79); O[C]#[Pt](54), CH3X(7); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW O[C]#[Pt](54)+CO.[Pt](45)<=>CH2O2X(79)+CH3X(7) 1.405000e+24 -0.101 46.009
1002. O[C]#[Pt](54) + CO.[Pt](45) ⇔ HX(5) + C2H4O2X(193) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+9.8+12.7+14.2
SurfaceArrhenius(A=(8.8644e+14,'m^2/(mol*s)'), n=0.995689, Ea=(154.934,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 37.03
S298 (cal/mol*K) = 7.69
G298 (kcal/mol) = 34.74
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](45), C2H4O2X(193); O[C]#[Pt](54), HX(5); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW O[C]#[Pt](54)+CO.[Pt](45)<=>HX(5)+C2H4O2X(193) 8.864397e+18 0.996 37.030
1003. O[C]#[Pt](54) + CO.[Pt](45) ⇔ HX(5) + C2H4O2X(325) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.5+5.6+9.8+11.9
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(226.074,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 54.03
S298 (cal/mol*K) = 9.20
G298 (kcal/mol) = 51.29
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](45), C2H4O2X(325); O[C]#[Pt](54), HX(5); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O[C]#[Pt](54)+CO.[Pt](45)<=>HX(5)+C2H4O2X(325) 2.954799e+18 0.996 54.033
1004. OCX(13) + CO.[Pt](45) ⇔ HOX(8) + C2H3OX(85) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-C-3R;*=C=R] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 20.64
S298 (cal/mol*K) = 18.37
G298 (kcal/mol) = 15.17
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](45), C2H3OX(85); OCX(13), HOX(8); ! Estimated using template [O-R;*=C=R] for rate rule [O-C-3R;*=C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW OCX(13)+CO.[Pt](45)<=>HOX(8)+C2H3OX(85) 2.954799e+18 0.996 29.506
1006. OCX(13) + CO.[Pt](45) ⇔ HX(5) + C2H3O2X(194) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+11.5+13.8+15.0
SurfaceArrhenius(A=(8.8644e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 12.69
S298 (cal/mol*K) = 7.26
G298 (kcal/mol) = 10.53
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](45), C2H3O2X(194); OCX(13), HX(5); ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW OCX(13)+CO.[Pt](45)<=>HX(5)+C2H3O2X(194) 8.864397e+18 0.996 29.506
1007. OCX(13) + CO.[Pt](45) ⇔ HX(5) + C2H3O2X(225) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 14.22
S298 (cal/mol*K) = 7.90
G298 (kcal/mol) = 11.87
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](45), C2H3O2X(225); OCX(13), HX(5); ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW OCX(13)+CO.[Pt](45)<=>HX(5)+C2H3O2X(225) 2.954799e+18 0.996 29.506
1008. HOX(8) + C2H4OX(116) ⇔ CHOX(37) + CO.[Pt](45) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.9+15.8+16.3
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(51.3677,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -19.82
S298 (cal/mol*K) = -15.46
G298 (kcal/mol) = -15.21
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4OX(116), CO.[Pt](45); HOX(8), CHOX(37); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW HOX(8)+C2H4OX(116)<=>CHOX(37)+CO.[Pt](45) 4.180000e+21 0.000 12.277
1011. CHO2X2(73) + CO.[Pt](45) ⇔ HOX(8) + C2H4O2X2(130) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.69
S298 (cal/mol*K) = 6.68
G298 (kcal/mol) = 3.70
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHO2X2(73), C2H4O2X2(130); CO.[Pt](45), HOX(8); ! Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHO2X2(73)+CO.[Pt](45)<=>HOX(8)+C2H4O2X2(130) 2.954799e+18 0.996 29.506
1013. CHO2X2(73) + CO.[Pt](45) ⇔ CH2O3X2(135) + CH3X(7) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -12.64
S298 (cal/mol*K) = -5.48
G298 (kcal/mol) = -11.01
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHO2X2(73), CH2O3X2(135); CO.[Pt](45), CH3X(7); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHO2X2(73)+CO.[Pt](45)<=>CH2O3X2(135)+CH3X(7) 2.954799e+18 0.996 29.506
1014. CHO2X2(73) + CO.[Pt](45) ⇔ HX(5) + C2H4O3X2(197) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+11.5+13.8+15.0
SurfaceArrhenius(A=(8.8644e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.74
S298 (cal/mol*K) = 0.25
G298 (kcal/mol) = 1.67
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHO2X2(73), C2H4O3X2(197); CO.[Pt](45), HX(5); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHO2X2(73)+CO.[Pt](45)<=>HX(5)+C2H4O3X2(197) 8.864397e+18 0.996 29.506
1015. CHO2X2(73) + CO.[Pt](45) ⇔ HX(5) + C2H4O3X2(326) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.92
S298 (cal/mol*K) = -3.10
G298 (kcal/mol) = -1.99
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHO2X2(73), C2H4O3X2(326); CO.[Pt](45), HX(5); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHO2X2(73)+CO.[Pt](45)<=>HX(5)+C2H4O3X2(326) 2.954799e+18 0.996 29.506
1016. HOX(8) + C2H4O2X(150) ⇔ CHO2X(74) + CO.[Pt](45) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.5+16.2+16.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(40.9728,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -22.46
S298 (cal/mol*K) = -13.95
G298 (kcal/mol) = -18.30
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4O2X(150), CHO2X(74); HOX(8), CO.[Pt](45); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW HOX(8)+C2H4O2X(150)<=>CHO2X(74)+CO.[Pt](45) 4.180000e+21 0.000 9.793
1018. CH2O3X(155) + CH3X(7) ⇔ CHO2X(74) + CO.[Pt](45) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+11.6+13.7+14.8
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(120.804,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -2.16
S298 (cal/mol*K) = -3.91
G298 (kcal/mol) = -0.99
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O3X(155), CHO2X(74); CH3X(7), CO.[Pt](45); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW CH2O3X(155)+CH3X(7)<=>CHO2X(74)+CO.[Pt](45) 8.360000e+21 0.000 28.873
1019. HOX(8) + CCO.[Pt](186) ⇔ O[CH2][Pt](46) + CO.[Pt](45) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+14.6+15.6+16.1
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(58.537,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -17.99
S298 (cal/mol*K) = -13.97
G298 (kcal/mol) = -13.83
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CCO.[Pt](186), CO.[Pt](45); HOX(8), O[CH2][Pt](46); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW HOX(8)+CCO.[Pt](186)<=>O[CH2][Pt](46)+CO.[Pt](45) 4.180000e+21 0.000 13.991
1021. O[CH2][Pt](46) + CO.[Pt](45) ⇔ CH3X(7) + OCO.[Pt](190) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+11.2+13.3+14.4
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(123.866,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -1.38
S298 (cal/mol*K) = 3.76
G298 (kcal/mol) = -2.50
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CO.[Pt](45), OCO.[Pt](190); O[CH2][Pt](46), CH3X(7); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW O[CH2][Pt](46)+CO.[Pt](45)<=>CH3X(7)+OCO.[Pt](190) 4.180000e+21 0.000 29.605
1022. CHOX2(36) + CO.[Pt](45) ⇔ HOX(8) + C2H4OX2(203) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.57
S298 (cal/mol*K) = 7.99
G298 (kcal/mol) = 13.19
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](45), C2H4OX2(203); CHOX2(36), HOX(8); ! Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHOX2(36)+CO.[Pt](45)<=>HOX(8)+C2H4OX2(203) 2.954799e+18 0.996 29.506
1025. CHOX2(36) + CO.[Pt](45) ⇔ HX(5) + C2H4O2X2(220) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+11.5+13.8+15.0
SurfaceArrhenius(A=(8.8644e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 8.69
S298 (cal/mol*K) = -2.29
G298 (kcal/mol) = 9.37
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](45), C2H4O2X2(220); CHOX2(36), HX(5); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX2(36)+CO.[Pt](45)<=>HX(5)+C2H4O2X2(220) 8.864397e+18 0.996 29.506
1026. CHOX2(36) + CO.[Pt](45) ⇔ HX(5) + C2H4O2X2(327) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -0.87
S298 (cal/mol*K) = -2.04
G298 (kcal/mol) = -0.26
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](45), C2H4O2X2(327); CHOX2(36), HX(5); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(36)+CO.[Pt](45)<=>HX(5)+C2H4O2X2(327) 2.954799e+18 0.996 29.506
1027. HOX(8) + C2H3O2X(224) ⇔ CO2X(12) + CO.[Pt](45) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.3+16.0+16.5+16.8
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(31.616,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [OH;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -26.18
S298 (cal/mol*K) = 3.65
G298 (kcal/mol) = -27.27
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H3O2X(224), CO2X(12); HOX(8), CO.[Pt](45); ! Estimated using template [Abstracting;Donating] for rate rule [OH;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW HOX(8)+C2H3O2X(224)<=>CO2X(12)+CO.[Pt](45) 4.180000e+21 0.000 7.556
1030. HOX(8) + C2H3O2X(225) ⇔ CO2X(12) + CO.[Pt](45) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.6+15.1+16.0+16.4
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(47.8112,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [OH;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -20.49
S298 (cal/mol*K) = -7.04
G298 (kcal/mol) = -18.39
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H3O2X(225), CO2X(12); HOX(8), CO.[Pt](45); ! Estimated using template [Abstracting;Donating] for rate rule [OH;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW HOX(8)+C2H3O2X(225)<=>CO2X(12)+CO.[Pt](45) 4.180000e+21 0.000 11.427
1032. CHO3X(226) + CH3X(7) ⇔ CO2X(12) + CO.[Pt](45) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -60.81
S298 (cal/mol*K) = 5.12
G298 (kcal/mol) = -62.33
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO3X(226), CO2X(12); CH3X(7), CO.[Pt](45); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_double_vdW CHO3X(226)+CH3X(7)<=>CO2X(12)+CO.[Pt](45) 4.180000e+21 0.000 0.000
1033. HOX(8) + CC(O)O.[Pt](235) ⇔ O[CH](O)[Pt](66) + CO.[Pt](45) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.8+13.2+14.7+15.4
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(84.0488,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -11.51
S298 (cal/mol*K) = -13.25
G298 (kcal/mol) = -7.56
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CC(O)O.[Pt](235), O[CH](O)[Pt](66); HOX(8), CO.[Pt](45); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW HOX(8)+CC(O)O.[Pt](235)<=>O[CH](O)[Pt](66)+CO.[Pt](45) 4.180000e+21 0.000 20.088
1034. C[O][Pt](25) + OCO.[Pt](190) ⇔ O[CH](O)[Pt](66) + CO.[Pt](45) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+14.5+15.6+16.2
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(65.4503,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -16.23
S298 (cal/mol*K) = -7.76
G298 (kcal/mol) = -13.92
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: OCO.[Pt](190), O[CH](O)[Pt](66); C[O][Pt](25), CO.[Pt](45); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW C[O][Pt](25)+OCO.[Pt](190)<=>O[CH](O)[Pt](66)+CO.[Pt](45) 8.360000e+21 0.000 15.643
1035. O[CH](O)[Pt](66) + CO.[Pt](45) ⇔ CH3X(7) + OC(O)O.[Pt](239) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+11.9+13.8+14.8
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(109.44,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -5.05
S298 (cal/mol*K) = 4.44
G298 (kcal/mol) = -6.37
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: O[CH](O)[Pt](66), OC(O)O.[Pt](239); CO.[Pt](45), CH3X(7); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW O[CH](O)[Pt](66)+CO.[Pt](45)<=>CH3X(7)+OC(O)O.[Pt](239) 4.180000e+21 0.000 26.157
1036. O[CH](O)[Pt](66) + CO.[Pt](45) ⇔ O[CH2][Pt](46) + OCO.[Pt](190) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+11.9+14.0+15.0
SurfaceArrhenius(A=(1.254e+18,'m^2/(mol*s)'), n=0, Ea=(118.033,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -2.86
S298 (cal/mol*K) = 7.52
G298 (kcal/mol) = -5.11
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: O[CH](O)[Pt](66), OCO.[Pt](190); CO.[Pt](45), O[CH2][Pt](46); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW O[CH](O)[Pt](66)+CO.[Pt](45)<=>O[CH2][Pt](46)+OCO.[Pt](190) 1.254000e+22 0.000 28.211
1037. HOX(8) + C2H5O2X(260) ⇔ CH2O2X(58) + CO.[Pt](45) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+16.8+17.1+17.2
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(15.744,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [OH;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -31.76
S298 (cal/mol*K) = -7.21
G298 (kcal/mol) = -29.61
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H5O2X(260), CH2O2X(58); HOX(8), CO.[Pt](45); ! Estimated using template [Abstracting;Donating] for rate rule [OH;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW HOX(8)+C2H5O2X(260)<=>CH2O2X(58)+CO.[Pt](45) 4.180000e+21 0.000 3.763
1038. C[O][Pt](25) + OC[O][Pt](184) ⇔ CH2O2X(58) + CO.[Pt](45) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.9+17.9+17.9+17.9
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-C-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -38.41
S298 (cal/mol*K) = 4.31
G298 (kcal/mol) = -39.70
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OC[O][Pt](184), CH2O2X(58); C[O][Pt](25), CO.[Pt](45); ! Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-C-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_double_vdW C[O][Pt](25)+OC[O][Pt](184)<=>CH2O2X(58)+CO.[Pt](45) 8.360000e+21 0.000 0.000
1039. CH3X(7) + CH3O3X(233) ⇔ CH2O2X(58) + CO.[Pt](45) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.4+15.7+16.4+16.8
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(42.813,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -22.24
S298 (cal/mol*K) = 1.03
G298 (kcal/mol) = -22.55
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CH3O3X(233), CH2O2X(58); CH3X(7), CO.[Pt](45); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_double_vdW CH3X(7)+CH3O3X(233)<=>CH2O2X(58)+CO.[Pt](45) 8.360000e+21 0.000 10.233
1040. O[CH2][Pt](46) + OC[O][Pt](184) ⇔ CH2O2X(58) + CO.[Pt](45) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.6+15.3+16.1+16.6
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(51.1448,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-C-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -19.32
S298 (cal/mol*K) = 4.55
G298 (kcal/mol) = -20.67
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OC[O][Pt](184), CH2O2X(58); O[CH2][Pt](46), CO.[Pt](45); ! Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-C-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_double_vdW O[CH2][Pt](46)+OC[O][Pt](184)<=>CH2O2X(58)+CO.[Pt](45) 8.360000e+21 0.000 12.224
1041. HOX(8) + C2H5O2X(261) ⇔ CH2O2X(58) + CO.[Pt](45) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.2+16.4+16.8+17.0
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(23.358,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [OH;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -29.08
S298 (cal/mol*K) = -0.62
G298 (kcal/mol) = -28.90
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H5O2X(261), CH2O2X(58); HOX(8), CO.[Pt](45); ! Estimated using template [Abstracting;Donating] for rate rule [OH;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW HOX(8)+C2H5O2X(261)<=>CH2O2X(58)+CO.[Pt](45) 4.180000e+21 0.000 5.583
1043. CH3X(7) + CH3O3X(264) ⇔ CH2O2X(58) + CO.[Pt](45) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -67.73
S298 (cal/mol*K) = 4.48
G298 (kcal/mol) = -69.06
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CH3O3X(264), CH2O2X(58); CH3X(7), CO.[Pt](45); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_double_vdW CH3X(7)+CH3O3X(264)<=>CH2O2X(58)+CO.[Pt](45) 4.180000e+21 0.000 0.000
1044. HOX(8) + C2H4O3X(297) ⇔ CHO3X(149) + CO.[Pt](45) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+14.6+15.6+16.1
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(58.3869,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -18.03
S298 (cal/mol*K) = -22.06
G298 (kcal/mol) = -11.46
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4O3X(297), CHO3X(149); HOX(8), CO.[Pt](45); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW HOX(8)+C2H4O3X(297)<=>CHO3X(149)+CO.[Pt](45) 4.180000e+21 0.000 13.955
1045. CH2O3X(155) + C[O][Pt](25) ⇔ CHO3X(149) + CO.[Pt](45) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.9+15.2+15.9
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(76.8939,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -13.32
S298 (cal/mol*K) = -21.15
G298 (kcal/mol) = -7.02
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O3X(155), CHO3X(149); C[O][Pt](25), CO.[Pt](45); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW CH2O3X(155)+C[O][Pt](25)<=>CHO3X(149)+CO.[Pt](45) 8.360000e+21 0.000 18.378
1046. CH2O4X(302) + CH3X(7) ⇔ CHO3X(149) + CO.[Pt](45) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -53.42
S298 (cal/mol*K) = -16.07
G298 (kcal/mol) = -48.63
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O4X(302), CHO3X(149); CH3X(7), CO.[Pt](45); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW CH2O4X(302)+CH3X(7)<=>CHO3X(149)+CO.[Pt](45) 4.180000e+21 0.000 0.000
1047. CHO3X(149) + CO.[Pt](45) ⇔ CH2O3X(155) + O[CH2][Pt](46) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.5+14.4+15.3
SurfaceArrhenius(A=(1.254e+18,'m^2/(mol*s)'), n=0, Ea=(106.59,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -5.77
S298 (cal/mol*K) = 20.92
G298 (kcal/mol) = -12.01
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CHO3X(149), CH2O3X(155); CO.[Pt](45), O[CH2][Pt](46); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW CHO3X(149)+CO.[Pt](45)<=>CH2O3X(155)+O[CH2][Pt](46) 1.254000e+22 0.000 25.476
1048. vacantX(3) + C[O](257) ⇔ C[O][Pt](25) Surface_Adsorption_Single
T/[K] 500100015002000
Sticking Coefficient +0.85+0.85+0.85+0.85
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [O-CH3;VacantSite] Euclidian distance = 3.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -42.62
S298 (cal/mol*K) = -33.13
G298 (kcal/mol) = -32.75
! Template reaction: Surface_Adsorption_Single ! Flux pairs: C[O](257), C[O][Pt](25); vacantX(3), C[O][Pt](25); ! Estimated using template [Adsorbate;VacantSite] for rate rule [O-CH3;VacantSite] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Single vacantX(3)+C[O](257)<=>C[O][Pt](25) 8.500e-01 0.000 0.000 STICK
1052. vacantX(3) + CO[O][Pt](321) ⇔ OX(6) + C[O][Pt](25) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.8+11.9+13.4
SurfaceArrhenius(A=(1.17858e+18,'m^2/(mol*s)'), n=0, Ea=(178.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -41.05
S298 (cal/mol*K) = -11.45
G298 (kcal/mol) = -37.64
! Template reaction: Surface_Dissociation ! Flux pairs: CO[O][Pt](321), C[O][Pt](25); CO[O][Pt](321), OX(6); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+CO[O][Pt](321)<=>OX(6)+C[O][Pt](25) 1.178581e+22 0.000 42.547
1054. OX(6) + CC.[Pt](27) ⇔ CH3X(7) + C[O][Pt](25) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.63
S298 (cal/mol*K) = 0.73
G298 (kcal/mol) = 9.41
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC.[Pt](27), C[O][Pt](25); OX(6), CH3X(7); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(6)+CC.[Pt](27)<=>CH3X(7)+C[O][Pt](25) 2.810000e+24 -0.101 22.156
1055. vacantX(3) + vacantX(3) + COC(328) ⇔ CH3X(7) + C[O][Pt](25) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -5.15
S298 (cal/mol*K) = -33.36
G298 (kcal/mol) = 4.79
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COC(328), C[O][Pt](25); vacantX(3), CH3X(7); vacantX(3), CH3X(7); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+COC(328)<=>CH3X(7)+C[O][Pt](25) 1.500e-02 0.000 1.195 STICK
1056. vacantX(3) + COC.[Pt](329) ⇔ CH3X(7) + C[O][Pt](25) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 10.03
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = 10.36
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: COC.[Pt](329), CH3X(7); COC.[Pt](329), C[O][Pt](25); ! Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW vacantX(3)+COC.[Pt](329)<=>CH3X(7)+C[O][Pt](25) 3.562000e+21 0.000 37.589
1057. CH2X(16) + C[O][Pt](25) ⇔ OX(6) + C[CH2][Pt](32) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -13.52
S298 (cal/mol*K) = -9.73
G298 (kcal/mol) = -10.62
! Template reaction: Surface_Abstraction ! Flux pairs: C[O][Pt](25), OX(6); CH2X(16), C[CH2][Pt](32); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(16)+C[O][Pt](25)<=>OX(6)+C[CH2][Pt](32) 1.390000e+21 0.101 4.541
1059. vacantX(3) + CO[CH2][Pt](322) ⇔ CH2X(16) + C[O][Pt](25) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+16.0+17.1+17.7
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(67.5029,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 65.1 to 67.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.55
S298 (cal/mol*K) = -3.05
G298 (kcal/mol) = 16.46
! Template reaction: Surface_Dissociation ! Flux pairs: CO[CH2][Pt](322), C[O][Pt](25); CO[CH2][Pt](322), CH2X(16); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 65.1 to 67.5 kJ/mol to match endothermicity of reaction. vacantX(3)+CO[CH2][Pt](322)<=>CH2X(16)+C[O][Pt](25) 1.460000e+24 -0.213 16.134
1060. OX(6) + C2H4X(38) ⇔ CHX(17) + C[O][Pt](25) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -1.76
S298 (cal/mol*K) = 11.54
G298 (kcal/mol) = -5.20
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), C[O][Pt](25); C2H4X(38), CHX(17); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H4X(38)<=>CHX(17)+C[O][Pt](25) 3.298000e+21 0.000 0.000
1061. vacantX(3) + C2H4OX(323) ⇔ CHX(17) + C[O][Pt](25) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -31.71
S298 (cal/mol*K) = -6.60
G298 (kcal/mol) = -29.74
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4OX(323), C[O][Pt](25); C2H4OX(323), CHX(17); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H4OX(323)<=>CHX(17)+C[O][Pt](25) 1.460000e+24 -0.213 12.978
1065. vacantX(3) + vacantX(3) + COO(330) ⇔ HOX(8) + C[O][Pt](25) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -43.01
S298 (cal/mol*K) = -24.61
G298 (kcal/mol) = -35.68
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COO(330), C[O][Pt](25); vacantX(3), HOX(8); vacantX(3), HOX(8); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+COO(330)<=>HOX(8)+C[O][Pt](25) 1.500e-02 0.000 1.195 STICK
1066. CX(15) + C[O][Pt](25) ⇔ OX(6) + C[C]#[Pt](50) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -28.77
S298 (cal/mol*K) = -3.25
G298 (kcal/mol) = -27.80
! Template reaction: Surface_Abstraction ! Flux pairs: C[O][Pt](25), OX(6); CX(15), C[C]#[Pt](50); ! Estimated using template [C$*;Donating] for rate rule [C$*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(15)+C[O][Pt](25)<=>OX(6)+C[C]#[Pt](50) 2.430000e+21 -0.312 28.418
1067. vacantX(3) + CO[C]#[Pt](324) ⇔ CX(15) + C[O][Pt](25) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+9.0+12.5+14.2
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(200.642,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 197.0 to 200.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.08
S298 (cal/mol*K) = 66.14
G298 (kcal/mol) = 27.37
! Template reaction: Surface_Dissociation ! Flux pairs: CO[C]#[Pt](324), C[O][Pt](25); CO[C]#[Pt](324), CX(15); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 197.0 to 200.6 kJ/mol to match endothermicity of reaction. vacantX(3)+CO[C]#[Pt](324)<=>CX(15)+C[O][Pt](25) 1.460000e+24 -0.213 47.955
1068. CH2OX(47) + C[O][Pt](25) ⇔ OX(6) + C[CH](O)[Pt](59) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -11.33
S298 (cal/mol*K) = -10.74
G298 (kcal/mol) = -8.13
! Template reaction: Surface_Abstraction ! Flux pairs: C[O][Pt](25), OX(6); CH2OX(47), C[CH](O)[Pt](59); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(47)+C[O][Pt](25)<=>OX(6)+C[CH](O)[Pt](59) 1.390000e+21 0.101 4.541
1070. CHX(17) + COO.[Pt](331) ⇔ CH2OX(47) + C[O][Pt](25) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -38.86
S298 (cal/mol*K) = 8.62
G298 (kcal/mol) = -41.43
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: COO.[Pt](331), C[O][Pt](25); CHX(17), CH2OX(47); ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHX(17)+COO.[Pt](331)<=>CH2OX(47)+C[O][Pt](25) 2.954799e+18 0.996 29.506
1071. vacantX(3) + C2H5O2X(261) ⇔ CH2OX(47) + C[O][Pt](25) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 8.90
S298 (cal/mol*K) = 5.06
G298 (kcal/mol) = 7.39
! Template reaction: Surface_Dissociation ! Flux pairs: C2H5O2X(261), C[O][Pt](25); C2H5O2X(261), CH2OX(47); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H5O2X(261)<=>CH2OX(47)+C[O][Pt](25) 1.460000e+24 -0.213 12.978
1072. O[C]#[Pt](54) + C[O][Pt](25) ⇔ OX(6) + C2H4OX(75) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -3.04
S298 (cal/mol*K) = -1.20
G298 (kcal/mol) = -2.68
! Template reaction: Surface_Abstraction ! Flux pairs: C[O][Pt](25), OX(6); O[C]#[Pt](54), C2H4OX(75); ! Estimated using template [C#*;Donating] for rate rule [C#*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O[C]#[Pt](54)+C[O][Pt](25)<=>OX(6)+C2H4OX(75) 4.400000e+22 0.101 10.134
1073. CX(15) + COO.[Pt](331) ⇔ O[C]#[Pt](54) + C[O][Pt](25) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -66.09
S298 (cal/mol*K) = -0.82
G298 (kcal/mol) = -65.84
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: COO.[Pt](331), C[O][Pt](25); CX(15), O[C]#[Pt](54); ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(15)+COO.[Pt](331)<=>O[C]#[Pt](54)+C[O][Pt](25) 2.954799e+18 0.996 29.506
1074. vacantX(3) + C2H4O2X(325) ⇔ O[C]#[Pt](54) + C[O][Pt](25) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -39.43
S298 (cal/mol*K) = -4.61
G298 (kcal/mol) = -38.06
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4O2X(325), C[O][Pt](25); C2H4O2X(325), O[C]#[Pt](54); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H4O2X(325)<=>O[C]#[Pt](54)+C[O][Pt](25) 1.460000e+24 -0.213 12.978
1075. OX(6) + C2H3OX(85) ⇔ OCX(13) + C[O][Pt](25) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -3.61
S298 (cal/mol*K) = -0.59
G298 (kcal/mol) = -3.43
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), C[O][Pt](25); C2H3OX(85), OCX(13); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H3OX(85)<=>OCX(13)+C[O][Pt](25) 3.298000e+21 0.000 0.000
1076. OX(6) + CO[C]#[Pt](324) ⇔ OCX(13) + C[O][Pt](25) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+11.3+13.4+14.4
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(121.933,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -1.87
S298 (cal/mol*K) = 69.21
G298 (kcal/mol) = -22.50
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CO[C]#[Pt](324), C[O][Pt](25); OX(6), OCX(13); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+CO[C]#[Pt](324)<=>OCX(13)+C[O][Pt](25) 4.180000e+21 0.000 29.143
1078. vacantX(3) + C2H3O2X(225) ⇔ OCX(13) + C[O][Pt](25) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 0.38
S298 (cal/mol*K) = -3.30
G298 (kcal/mol) = 1.37
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O2X(225), C[O][Pt](25); C2H3O2X(225), OCX(13); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O2X(225)<=>OCX(13)+C[O][Pt](25) 1.460000e+24 -0.213 12.978
1079. vacantX(3) + COO[C]#[Pt](332) ⇔ OCX(13) + C[O][Pt](25) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+8.6+11.6+13.1
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(172.785,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = -3.41
G298 (kcal/mol) = -2.49
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COO[C]#[Pt](332), C[O][Pt](25); COO[C]#[Pt](332), OCX(13); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta vacantX(3)+COO[C]#[Pt](332)<=>OCX(13)+C[O][Pt](25) 4.180000e+21 0.000 41.297
1080. OX(6) + C2H4OX(323) ⇔ CHOX(37) + C[O][Pt](25) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -48.02
S298 (cal/mol*K) = 2.35
G298 (kcal/mol) = -48.72
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H4OX(323), C[O][Pt](25); OX(6), CHOX(37); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C2H4OX(323)<=>CHOX(37)+C[O][Pt](25) 4.180000e+21 0.000 0.000
1082. OX(6) + C2H4OX(116) ⇔ CHOX(37) + C[O][Pt](25) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.78
S298 (cal/mol*K) = 2.32
G298 (kcal/mol) = -3.47
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(116), C[O][Pt](25); OX(6), CHOX(37); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(6)+C2H4OX(116)<=>CHOX(37)+C[O][Pt](25) 1.405000e+24 -0.101 22.156
1083. vacantX(3) + vacantX(3) + C2H4O2(102) ⇔ CHOX(37) + C[O][Pt](25) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -5.99
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = 3.89
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O2(102), C[O][Pt](25); vacantX(3), CHOX(37); vacantX(3), CHOX(37); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+C2H4O2(102)<=>CHOX(37)+C[O][Pt](25) 7.500e-03 0.000 1.195 STICK
1084. vacantX(3) + C2H4O2X(333) ⇔ CHOX(37) + C[O][Pt](25) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = -94.79
S298 (cal/mol*K) = -1.79
G298 (kcal/mol) = -94.25
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: C2H4O2X(333), C[O][Pt](25); C2H4O2X(333), CHOX(37); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta vacantX(3)+C2H4O2X(333)<=>CHOX(37)+C[O][Pt](25) 4.180000e+21 0.000 0.000
1085. vacantX(3) + C2H4O2X(334) ⇔ CHOX(37) + C[O][Pt](25) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+9.0+11.8+13.1
SurfaceArrhenius(A=(1.781e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 12.65
S298 (cal/mol*K) = 2.01
G298 (kcal/mol) = 12.05
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4O2X(334), CHOX(37); C2H4O2X(334), C[O][Pt](25); ! Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_vdW vacantX(3)+C2H4O2X(334)<=>CHOX(37)+C[O][Pt](25) 1.781000e+21 0.000 37.589
1086. CHO2X2(73) + C[O][Pt](25) ⇔ OX(6) + C2H4O2X2(130) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -11.35
S298 (cal/mol*K) = -11.10
G298 (kcal/mol) = -8.04
! Template reaction: Surface_Abstraction ! Flux pairs: C[O][Pt](25), OX(6); CHO2X2(73), C2H4O2X2(130); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHO2X2(73)+C[O][Pt](25)<=>OX(6)+C2H4O2X2(130) 1.390000e+21 0.101 4.541
1087. COX2(246) + COO.[Pt](331) ⇔ CHO2X2(73) + C[O][Pt](25) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -31.98
S298 (cal/mol*K) = 5.02
G298 (kcal/mol) = -33.47
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: COO.[Pt](331), CHO2X2(73); COX2(246), C[O][Pt](25); ! Estimated using template [O-R;*C] for rate rule [O-O;*#C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW COX2(246)+COO.[Pt](331)<=>CHO2X2(73)+C[O][Pt](25) 2.954799e+18 0.996 29.506
1088. vacantX(3) + C2H4O3X2(326) ⇔ CHO2X2(73) + C[O][Pt](25) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.9+15.7+16.9+17.5
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(73.2957,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 17.52
S298 (cal/mol*K) = 7.70
G298 (kcal/mol) = 15.22
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4O3X2(326), C[O][Pt](25); C2H4O3X2(326), CHO2X2(73); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H4O3X2(326)<=>CHO2X2(73)+C[O][Pt](25) 1.460000e+24 -0.213 17.518
1089. OX(6) + C2H4O2X(325) ⇔ CHO2X(74) + C[O][Pt](25) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -61.45
S298 (cal/mol*K) = 7.07
G298 (kcal/mol) = -63.56
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H4O2X(325), CHO2X(74); OX(6), C[O][Pt](25); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C2H4O2X(325)<=>CHO2X(74)+C[O][Pt](25) 4.180000e+21 0.000 0.000
1091. OX(6) + C2H4O2X(150) ⇔ CHO2X(74) + C[O][Pt](25) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -5.42
S298 (cal/mol*K) = 3.83
G298 (kcal/mol) = -6.57
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4O2X(150), CHO2X(74); OX(6), C[O][Pt](25); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(6)+C2H4O2X(150)<=>CHO2X(74)+C[O][Pt](25) 1.405000e+24 -0.101 22.156
1092. OCX(13) + COO.[Pt](331) ⇔ CHO2X(74) + C[O][Pt](25) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -39.16
S298 (cal/mol*K) = 7.79
G298 (kcal/mol) = -41.48
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: COO.[Pt](331), CHO2X(74); OCX(13), C[O][Pt](25); ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OCX(13)+COO.[Pt](331)<=>CHO2X(74)+C[O][Pt](25) 2.954799e+18 0.996 29.506
1093. vacantX(3) + vacantX(3) + C2H4O3(296) ⇔ CHO2X(74) + C[O][Pt](25) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -9.12
S298 (cal/mol*K) = -29.67
G298 (kcal/mol) = -0.28
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(296), CHO2X(74); vacantX(3), C[O][Pt](25); vacantX(3), C[O][Pt](25); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+C2H4O3(296)<=>CHO2X(74)+C[O][Pt](25) 7.500e-03 0.000 1.195 STICK
1094. vacantX(3) + C2H4O3X(335) ⇔ CHO2X(74) + C[O][Pt](25) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = -106.21
S298 (cal/mol*K) = 2.08
G298 (kcal/mol) = -106.83
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: C2H4O3X(335), C[O][Pt](25); C2H4O3X(335), CHO2X(74); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta vacantX(3)+C2H4O3X(335)<=>CHO2X(74)+C[O][Pt](25) 4.180000e+21 0.000 0.000
1095. vacantX(3) + C2H4O3X(297) ⇔ CHO2X(74) + C[O][Pt](25) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+9.0+11.8+13.1
SurfaceArrhenius(A=(1.781e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 4.64
S298 (cal/mol*K) = 3.64
G298 (kcal/mol) = 3.55
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4O3X(297), CHO2X(74); C2H4O3X(297), C[O][Pt](25); ! Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_vdW vacantX(3)+C2H4O3X(297)<=>CHO2X(74)+C[O][Pt](25) 1.781000e+21 0.000 37.589
1098. OX(6) + CCO.[Pt](186) ⇔ C[O][Pt](25) + O[CH2][Pt](46) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -0.96
S298 (cal/mol*K) = 3.81
G298 (kcal/mol) = -2.09
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CCO.[Pt](186), O[CH2][Pt](46); OX(6), C[O][Pt](25); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(6)+CCO.[Pt](186)<=>C[O][Pt](25)+O[CH2][Pt](46) 1.405000e+24 -0.101 22.156
1099. CH2X(16) + COO.[Pt](331) ⇔ C[O][Pt](25) + O[CH2][Pt](46) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -50.36
S298 (cal/mol*K) = 7.49
G298 (kcal/mol) = -52.59
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: COO.[Pt](331), O[CH2][Pt](46); CH2X(16), C[O][Pt](25); ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2X(16)+COO.[Pt](331)<=>C[O][Pt](25)+O[CH2][Pt](46) 2.954799e+18 0.996 29.506
1100. vacantX(3) + vacantX(3) + COCO(336) ⇔ C[O][Pt](25) + O[CH2][Pt](46) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -5.19
S298 (cal/mol*K) = -29.22
G298 (kcal/mol) = 3.52
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COCO(336), O[CH2][Pt](46); vacantX(3), C[O][Pt](25); vacantX(3), C[O][Pt](25); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+COCO(336)<=>C[O][Pt](25)+O[CH2][Pt](46) 7.500e-03 0.000 1.195 STICK
1101. vacantX(3) + COCO.[Pt](337) ⇔ C[O][Pt](25) + O[CH2][Pt](46) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+9.0+11.8+13.1
SurfaceArrhenius(A=(1.781e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 13.57
S298 (cal/mol*K) = 5.35
G298 (kcal/mol) = 11.98
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: COCO.[Pt](337), O[CH2][Pt](46); COCO.[Pt](337), C[O][Pt](25); ! Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_vdW vacantX(3)+COCO.[Pt](337)<=>C[O][Pt](25)+O[CH2][Pt](46) 1.781000e+21 0.000 37.589
1102. OX(6) + C2H4OX2(203) ⇔ CHOX2(36) + C[O][Pt](25) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.6+17.0+17.2+17.3
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(9.10591,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction Ea raised from 0.0 to 9.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.46
S298 (cal/mol*K) = 9.79
G298 (kcal/mol) = -1.46
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), C[O][Pt](25); C2H4OX2(203), CHOX2(36); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Ea raised from 0.0 to 9.1 kJ/mol to match endothermicity of reaction. OX(6)+C2H4OX2(203)<=>CHOX2(36)+C[O][Pt](25) 3.298000e+21 0.000 2.176
1103. COX2(246) + CO.[Pt](45) ⇔ CHOX2(36) + C[O][Pt](25) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+9.3+12.2+13.7
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(157.119,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW Ea raised from 151.0 to 157.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.10
S298 (cal/mol*K) = 10.40
G298 (kcal/mol) = 33.00
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](45), C[O][Pt](25); COX2(246), CHOX2(36); ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW ! Ea raised from 151.0 to 157.1 kJ/mol to match endothermicity of reaction. COX2(246)+CO.[Pt](45)<=>CHOX2(36)+C[O][Pt](25) 2.954799e+18 0.996 37.552
1104. vacantX(3) + C2H4O2X2(327) ⇔ CHOX2(36) + C[O][Pt](25) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+16.1+17.2+17.7
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(66.2005,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 64.7 to 66.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.47
S298 (cal/mol*K) = 6.63
G298 (kcal/mol) = 13.50
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4O2X2(327), C[O][Pt](25); C2H4O2X2(327), CHOX2(36); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 64.7 to 66.2 kJ/mol to match endothermicity of reaction. vacantX(3)+C2H4O2X2(327)<=>CHOX2(36)+C[O][Pt](25) 1.460000e+24 -0.213 15.822
1105. OX(6) + C2H3O2X(224) ⇔ CO2X(12) + C[O][Pt](25) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+12.7+14.4+15.2
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(93.3302,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -9.15
S298 (cal/mol*K) = 21.43
G298 (kcal/mol) = -15.53
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: C2H3O2X(224), CO2X(12); OX(6), C[O][Pt](25); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_vdW OX(6)+C2H3O2X(224)<=>CO2X(12)+C[O][Pt](25) 4.180000e+21 0.000 22.306
1106. OX(6) + C2H3O2X(225) ⇔ CO2X(12) + C[O][Pt](25) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+11.6+13.6+14.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(115.718,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -3.45
S298 (cal/mol*K) = 10.75
G298 (kcal/mol) = -6.66
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: C2H3O2X(225), CO2X(12); OX(6), C[O][Pt](25); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_vdW OX(6)+C2H3O2X(225)<=>CO2X(12)+C[O][Pt](25) 4.180000e+21 0.000 27.657
1107. vacantX(3) + C2H3O3X(338) ⇔ CO2X(12) + C[O][Pt](25) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -2.66
S298 (cal/mol*K) = 17.48
G298 (kcal/mol) = -7.87
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H3O3X(338), C[O][Pt](25); C2H3O3X(338), CO2X(12); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H3O3X(338)<=>CO2X(12)+C[O][Pt](25) 5.140126e+22 0.829 11.366
1108. vacantX(3) + C2H3O3X(339) ⇔ CO2X(12) + C[O][Pt](25) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -33.70
S298 (cal/mol*K) = 9.64
G298 (kcal/mol) = -36.57
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H3O3X(339), C[O][Pt](25); C2H3O3X(339), CO2X(12); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H3O3X(339)<=>CO2X(12)+C[O][Pt](25) 5.140126e+22 0.829 11.366
1109. C[O][Pt](25) + O[CH](O)[Pt](66) ⇔ CH2OX(31) + OCO.[Pt](190) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.8+13.5+15.0+15.8
SurfaceArrhenius(A=(1.254e+18,'m^2/(mol*s)'), n=0, Ea=(88.8165,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-CH3] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -6.07
S298 (cal/mol*K) = 7.95
G298 (kcal/mol) = -8.44
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: O[CH](O)[Pt](66), OCO.[Pt](190); C[O][Pt](25), CH2OX(31); ! Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-CH3] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Beta_double_vdW C[O][Pt](25)+O[CH](O)[Pt](66)<=>CH2OX(31)+OCO.[Pt](190) 1.254000e+22 0.000 21.228
1110. OX(6) + CC(O)O.[Pt](235) ⇔ C[O][Pt](25) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.53
S298 (cal/mol*K) = 4.53
G298 (kcal/mol) = 4.18
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC(O)O.[Pt](235), O[CH](O)[Pt](66); OX(6), C[O][Pt](25); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(6)+CC(O)O.[Pt](235)<=>C[O][Pt](25)+O[CH](O)[Pt](66) 1.405000e+24 -0.101 22.156
1111. CH2OX(47) + COO.[Pt](331) ⇔ C[O][Pt](25) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -43.20
S298 (cal/mol*K) = 1.28
G298 (kcal/mol) = -43.58
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: COO.[Pt](331), O[CH](O)[Pt](66); CH2OX(47), C[O][Pt](25); ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2OX(47)+COO.[Pt](331)<=>C[O][Pt](25)+O[CH](O)[Pt](66) 2.954799e+18 0.996 29.506
1112. CH2O2X(79) + CO.[Pt](45) ⇔ C[O][Pt](25) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -19.77
S298 (cal/mol*K) = 6.32
G298 (kcal/mol) = -21.65
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(79), O[CH](O)[Pt](66); CO.[Pt](45), C[O][Pt](25); ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2O2X(79)+CO.[Pt](45)<=>C[O][Pt](25)+O[CH](O)[Pt](66) 2.954799e+18 0.996 29.506
1113. vacantX(3) + vacantX(3) + COC(O)O(340) ⇔ C[O][Pt](25) + O[CH](O)[Pt](66) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -4.69
S298 (cal/mol*K) = -34.64
G298 (kcal/mol) = 5.63
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COC(O)O(340), O[CH](O)[Pt](66); vacantX(3), C[O][Pt](25); vacantX(3), C[O][Pt](25); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+COC(O)O(340)<=>C[O][Pt](25)+O[CH](O)[Pt](66) 7.500e-03 0.000 1.195 STICK
1114. vacantX(3) + C2H6O3X(341) ⇔ C[O][Pt](25) + O[CH](O)[Pt](66) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+9.0+11.8+13.1
SurfaceArrhenius(A=(1.781e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 9.07
S298 (cal/mol*K) = -1.33
G298 (kcal/mol) = 9.46
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H6O3X(341), O[CH](O)[Pt](66); C2H6O3X(341), C[O][Pt](25); ! Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_vdW vacantX(3)+C2H6O3X(341)<=>C[O][Pt](25)+O[CH](O)[Pt](66) 1.781000e+21 0.000 37.589
1115. OX(6) + C2H5O2X(260) ⇔ CH2O2X(58) + C[O][Pt](25) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+13.9+15.1+15.8
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(71.3894,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -14.72
S298 (cal/mol*K) = 10.57
G298 (kcal/mol) = -17.87
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: C2H5O2X(260), CH2O2X(58); OX(6), C[O][Pt](25); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_vdW OX(6)+C2H5O2X(260)<=>CH2O2X(58)+C[O][Pt](25) 4.180000e+21 0.000 17.062
1116. OX(6) + C2H5O2X(261) ⇔ CH2O2X(58) + C[O][Pt](25) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.1+13.3+14.8+15.5
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(81.9147,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -12.05
S298 (cal/mol*K) = 17.17
G298 (kcal/mol) = -17.16
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: C2H5O2X(261), CH2O2X(58); OX(6), C[O][Pt](25); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_vdW OX(6)+C2H5O2X(261)<=>CH2O2X(58)+C[O][Pt](25) 4.180000e+21 0.000 19.578
1117. HOX(8) + C2H4O2X(334) ⇔ CH2O2X(58) + C[O][Pt](25) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+11.2+13.3+14.4
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(123.07,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -1.58
S298 (cal/mol*K) = 5.09
G298 (kcal/mol) = -3.10
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4O2X(334), CH2O2X(58); HOX(8), C[O][Pt](25); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW HOX(8)+C2H4O2X(334)<=>CH2O2X(58)+C[O][Pt](25) 4.180000e+21 0.000 29.414
1119. CHOX(37) + COO.[Pt](331) ⇔ CH2O2X(58) + C[O][Pt](25) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -43.50
S298 (cal/mol*K) = 11.77
G298 (kcal/mol) = -47.00
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: COO.[Pt](331), CH2O2X(58); CHOX(37), C[O][Pt](25); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW CHOX(37)+COO.[Pt](331)<=>CH2O2X(58)+C[O][Pt](25) 4.180000e+21 0.000 0.000
1120. vacantX(3) + C2H5O3X(342) ⇔ CH2O2X(58) + C[O][Pt](25) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -18.23
S298 (cal/mol*K) = 4.94
G298 (kcal/mol) = -19.70
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H5O3X(342), C[O][Pt](25); C2H5O3X(342), CH2O2X(58); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H5O3X(342)<=>CH2O2X(58)+C[O][Pt](25) 5.140126e+22 0.829 11.366
1121. vacantX(3) + C2H5O3X(343) ⇔ CH2O2X(58) + C[O][Pt](25) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -56.69
S298 (cal/mol*K) = 10.51
G298 (kcal/mol) = -59.82
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H5O3X(343), C[O][Pt](25); C2H5O3X(343), CH2O2X(58); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H5O3X(343)<=>CH2O2X(58)+C[O][Pt](25) 5.140126e+22 0.829 11.366
1122. CHOX2(36) + COO.[Pt](331) ⇔ CH2O2X2(57) + C[O][Pt](25) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -51.41
S298 (cal/mol*K) = -3.10
G298 (kcal/mol) = -50.48
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: COO.[Pt](331), CH2O2X2(57); CHOX2(36), C[O][Pt](25); ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CHOX2(36)+COO.[Pt](331)<=>CH2O2X2(57)+C[O][Pt](25) 2.954799e+18 0.996 29.506
1123. CHO3X(149) + C[O][Pt](25) ⇔ CH2OX(31) + CH2O3X(155) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.7+13.9+15.3+16.0
SurfaceArrhenius(A=(1.254e+18,'m^2/(mol*s)'), n=0, Ea=(80.5382,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-CH3] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 21.34
G298 (kcal/mol) = -15.34
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO3X(149), CH2O3X(155); C[O][Pt](25), CH2OX(31); ! Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-CH3] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Beta_double_vdW CHO3X(149)+C[O][Pt](25)<=>CH2OX(31)+CH2O3X(155) 1.254000e+22 0.000 19.249
1124. CHO3X(149) + C[O][Pt](25) ⇔ CO2X(12) + COO.[Pt](331) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.6+6.0+9.9+11.8
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(222.627,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 40.96
S298 (cal/mol*K) = 14.18
G298 (kcal/mol) = 36.73
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO3X(149), COO.[Pt](331); C[O][Pt](25), CO2X(12); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_double_vdW CHO3X(149)+C[O][Pt](25)<=>CO2X(12)+COO.[Pt](331) 4.180000e+21 0.000 53.209
1125. OX(6) + C2H4O3X(297) ⇔ CHO3X(149) + C[O][Pt](25) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+8.2+11.0+12.5
SurfaceArrhenius(A=(1.1355e+16,'m^2/(mol*s)'), n=0.185633, Ea=(161.188,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.00
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = 0.28
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4O3X(297), CHO3X(149); OX(6), C[O][Pt](25); ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(6)+C2H4O3X(297)<=>CHO3X(149)+C[O][Pt](25) 1.135505e+20 0.186 38.525 DUPLICATE
1126. OX(6) + C2H4O3X(297) ⇔ CHO3X(149) + C[O][Pt](25) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+8.2+11.0+12.5
SurfaceArrhenius(A=(1.1355e+16,'m^2/(mol*s)'), n=0.185633, Ea=(161.188,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 46 used for O-C=R;*=O Exact match found for rate rule [O-C=R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.00
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = 0.28
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4O3X(297), CHO3X(149); OX(6), C[O][Pt](25); ! From training reaction 46 used for O-C=R;*=O ! Exact match found for rate rule [O-C=R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW OX(6)+C2H4O3X(297)<=>CHO3X(149)+C[O][Pt](25) 1.135505e+20 0.186 38.525 DUPLICATE
1127. vacantX(3) + vacantX(3) + C2H4O4(344) ⇔ CHO3X(149) + C[O][Pt](25) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -45.55
S298 (cal/mol*K) = -41.46
G298 (kcal/mol) = -33.20
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O4(344), CHO3X(149); vacantX(3), C[O][Pt](25); vacantX(3), C[O][Pt](25); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+C2H4O4(344)<=>CHO3X(149)+C[O][Pt](25) 1.500e-02 0.000 1.195 STICK
1128. C[O][Pt](25) + CO.[Pt](45) ⇔ HOX(8) + COC.[Pt](329) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+10.6+12.9+14.1
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(135.107,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = 1.48
S298 (cal/mol*K) = 9.58
G298 (kcal/mol) = -1.38
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CO.[Pt](45), COC.[Pt](329); C[O][Pt](25), HOX(8); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_Single_vdW C[O][Pt](25)+CO.[Pt](45)<=>HOX(8)+COC.[Pt](329) 4.180000e+21 0.000 32.291
1129. CH3X(7) + COO.[Pt](331) ⇔ C[O][Pt](25) + CO.[Pt](45) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -40.76
S298 (cal/mol*K) = 0.23
G298 (kcal/mol) = -40.83
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: COO.[Pt](331), CO.[Pt](45); CH3X(7), C[O][Pt](25); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW CH3X(7)+COO.[Pt](331)<=>C[O][Pt](25)+CO.[Pt](45) 4.180000e+21 0.000 0.000
1131. OX(6) + COC.[Pt](329) ⇔ C[O][Pt](25) + C[O][Pt](25) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+8.5+11.3+12.8
SurfaceArrhenius(A=(2.27101e+16,'m^2/(mol*s)'), n=0.185633, Ea=(161.188,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.56
S298 (cal/mol*K) = 8.20
G298 (kcal/mol) = 13.11
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: COC.[Pt](329), C[O][Pt](25); OX(6), C[O][Pt](25); ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(6)+COC.[Pt](329)<=>C[O][Pt](25)+C[O][Pt](25) 2.271010e+20 0.186 38.525
1132. vacantX(3) + vacantX(3) + COOC(345) ⇔ C[O][Pt](25) + C[O][Pt](25) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -46.38
S298 (cal/mol*K) = -29.55
G298 (kcal/mol) = -37.58
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COOC(345), C[O][Pt](25); vacantX(3), C[O][Pt](25); vacantX(3), C[O][Pt](25); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+COOC(345)<=>C[O][Pt](25)+C[O][Pt](25) 1.500e-02 0.000 1.195 STICK
1133. vacantX(3) + CH2O(29) ⇔ CH2OX(31) Surface_Adsorption_vdW
T/[K] 500100015002000
Sticking Coefficient +0.10+0.10+0.10+0.10
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -12.79
S298 (cal/mol*K) = -27.09
G298 (kcal/mol) = -4.72
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: CH2O(29), CH2OX(31); vacantX(3), CH2OX(31); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW vacantX(3)+CH2O(29)<=>CH2OX(31) 1.000e-01 0.000 0.000 STICK
1136. vacantX(3) + CC[O][Pt](346) ⇔ CH2OX(31) + CH3X(7) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -0.60
S298 (cal/mol*K) = 7.66
G298 (kcal/mol) = -2.88
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: CC[O][Pt](346), CH3X(7); CC[O][Pt](346), CH2OX(31); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+CC[O][Pt](346)<=>CH2OX(31)+CH3X(7) 5.140126e+22 0.829 11.366
1137. vacantX(3) + CO[CH2][Pt](322) ⇔ CH2OX(31) + CH3X(7) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = 2.75
S298 (cal/mol*K) = 4.64
G298 (kcal/mol) = 1.36
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: CO[CH2][Pt](322), CH3X(7); CO[CH2][Pt](322), CH2OX(31); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+CO[CH2][Pt](322)<=>CH2OX(31)+CH3X(7) 5.140126e+22 0.829 11.366
1138. CH2X(16) + CH2OX(31) ⇔ HX(5) + C2H3OX(117) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -17.57
S298 (cal/mol*K) = -5.36
G298 (kcal/mol) = -15.97
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(31), C2H3OX(117); CH2X(16), HX(5); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(16)+CH2OX(31)<=>HX(5)+C2H3OX(117) 5.909598e+18 0.996 29.506
1139. CHX(17) + CH2OX(31) ⇔ HX(5) + C2H2OX(118) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 2.14
S298 (cal/mol*K) = -4.87
G298 (kcal/mol) = 3.60
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(31), C2H2OX(118); CHX(17), HX(5); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHX(17)+CH2OX(31)<=>HX(5)+C2H2OX(118) 5.909598e+18 0.996 29.506
1140. HOX(8) + CH2OX(31) ⇔ vacantX(3) + OC[O][Pt](184) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.401e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 23 CH2O* + OH* <=> CH3O2* + X_5 in Surface_Dissociation_Beta_vdW/training This reaction matched rate rule [Combined;VacantSite] family: Surface_Dissociation_Beta_vdW metal: None""")
H298 (kcal/mol) = -11.53
S298 (cal/mol*K) = -15.46
G298 (kcal/mol) = -6.93
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: HOX(8), OC[O][Pt](184); CH2OX(31), OC[O][Pt](184); ! Matched reaction 23 CH2O* + OH* <=> CH3O2* + X_5 in Surface_Dissociation_Beta_vdW/training ! This reaction matched rate rule [Combined;VacantSite] ! family: Surface_Dissociation_Beta_vdW ! metal: None HOX(8)+CH2OX(31)<=>vacantX(3)+OC[O][Pt](184) 3.401000e+21 0.000 0.000
1141. vacantX(3) + OO[CH2][Pt](347) ⇔ HOX(8) + CH2OX(31) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -37.24
S298 (cal/mol*K) = 17.56
G298 (kcal/mol) = -42.47
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: OO[CH2][Pt](347), HOX(8); OO[CH2][Pt](347), CH2OX(31); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+OO[CH2][Pt](347)<=>HOX(8)+CH2OX(31) 5.140126e+22 0.829 11.366
1142. CX(15) + CH2OX(31) ⇔ HX(5) + C2HOX(120) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -26.39
S298 (cal/mol*K) = -4.26
G298 (kcal/mol) = -25.12
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(31), C2HOX(120); CX(15), HX(5); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CX(15)+CH2OX(31)<=>HX(5)+C2HOX(120) 5.909598e+18 0.996 29.506
1143. CH2OX(31) + CH2OX(47) ⇔ HX(5) + C2H3O2X(121) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -13.05
S298 (cal/mol*K) = -12.68
G298 (kcal/mol) = -9.27
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(47), C2H3O2X(121); CH2OX(31), HX(5); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(31)+CH2OX(47)<=>HX(5)+C2H3O2X(121) 5.909598e+18 0.996 29.506
1144. O[C]#[Pt](54) + CH2OX(31) ⇔ HX(5) + C2H2O2X(122) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+10.0+12.7+14.2
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(149.398,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 148.5 to 149.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.49
S298 (cal/mol*K) = 9.18
G298 (kcal/mol) = 32.75
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(31), C2H2O2X(122); O[C]#[Pt](54), HX(5); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 148.5 to 149.4 kJ/mol to match endothermicity of reaction. O[C]#[Pt](54)+CH2OX(31)<=>HX(5)+C2H2O2X(122) 5.909598e+18 0.996 35.707
1145. OCX(13) + CH2OX(31) ⇔ HX(5) + C2HO2X(123) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 17.29
S298 (cal/mol*K) = -2.82
G298 (kcal/mol) = 18.13
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(31), C2HO2X(123); OCX(13), HX(5); ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OCX(13)+CH2OX(31)<=>HX(5)+C2HO2X(123) 5.909598e+18 0.996 29.506
1146. vacantX(3) + C2H3O2X(348) ⇔ CHOX(37) + CH2OX(31) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -31.02
S298 (cal/mol*K) = 5.37
G298 (kcal/mol) = -32.62
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H3O2X(348), CHOX(37); C2H3O2X(348), CH2OX(31); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H3O2X(348)<=>CHOX(37)+CH2OX(31) 5.140126e+22 0.829 11.366
1147. vacantX(3) + C2H3O2X(262) ⇔ CHOX(37) + CH2OX(31) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -1.74
S298 (cal/mol*K) = 7.20
G298 (kcal/mol) = -3.89
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H3O2X(262), CHOX(37); C2H3O2X(262), CH2OX(31); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H3O2X(262)<=>CHOX(37)+CH2OX(31) 5.140126e+22 0.829 11.366
1148. CHO2X2(73) + CH2OX(31) ⇔ HX(5) + C2H2O3X2(146) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 7.43
S298 (cal/mol*K) = -12.06
G298 (kcal/mol) = 11.02
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHO2X2(73), C2H2O3X2(146); CH2OX(31), HX(5); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHO2X2(73)+CH2OX(31)<=>HX(5)+C2H2O3X2(146) 5.909598e+18 0.996 29.506
1149. OCX(13) + OC[O][Pt](184) ⇔ CHO2X(74) + CH2OX(31) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.5+12.9+14.1
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(135.714,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = 1.63
S298 (cal/mol*K) = 14.55
G298 (kcal/mol) = -2.70
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: OC[O][Pt](184), CHO2X(74); OCX(13), CH2OX(31); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_vdW OCX(13)+OC[O][Pt](184)<=>CHO2X(74)+CH2OX(31) 4.180000e+21 0.000 32.437
1150. OCX(13) + OO[CH2][Pt](347) ⇔ CHO2X(74) + CH2OX(31) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -47.14
S298 (cal/mol*K) = 16.65
G298 (kcal/mol) = -52.10
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: OO[CH2][Pt](347), CHO2X(74); OCX(13), CH2OX(31); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_vdW OCX(13)+OO[CH2][Pt](347)<=>CHO2X(74)+CH2OX(31) 4.180000e+21 0.000 0.000
1151. vacantX(3) + C2H3O3X(349) ⇔ CHO2X(74) + CH2OX(31) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -29.56
S298 (cal/mol*K) = 5.96
G298 (kcal/mol) = -31.33
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H3O3X(349), CHO2X(74); C2H3O3X(349), CH2OX(31); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H3O3X(349)<=>CHO2X(74)+CH2OX(31) 5.140126e+22 0.829 11.366
1152. vacantX(3) + C2H3O3X(298) ⇔ CHO2X(74) + CH2OX(31) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -5.13
S298 (cal/mol*K) = 11.16
G298 (kcal/mol) = -8.46
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H3O3X(298), CHO2X(74); C2H3O3X(298), CH2OX(31); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H3O3X(298)<=>CHO2X(74)+CH2OX(31) 5.140126e+22 0.829 11.366
1153. CH2X(16) + OC[O][Pt](184) ⇔ CH2OX(31) + O[CH2][Pt](46) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+12.8+14.4+15.2
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(91.6649,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -9.57
S298 (cal/mol*K) = 14.25
G298 (kcal/mol) = -13.82
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: OC[O][Pt](184), O[CH2][Pt](46); CH2X(16), CH2OX(31); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_vdW CH2X(16)+OC[O][Pt](184)<=>CH2OX(31)+O[CH2][Pt](46) 4.180000e+21 0.000 21.908
1154. CH2X(16) + OO[CH2][Pt](347) ⇔ CH2OX(31) + O[CH2][Pt](46) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -58.34
S298 (cal/mol*K) = 16.35
G298 (kcal/mol) = -63.21
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: OO[CH2][Pt](347), O[CH2][Pt](46); CH2X(16), CH2OX(31); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_vdW CH2X(16)+OO[CH2][Pt](347)<=>CH2OX(31)+O[CH2][Pt](46) 4.180000e+21 0.000 0.000
1155. vacantX(3) + OCC[O][Pt](350) ⇔ CH2OX(31) + O[CH2][Pt](46) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -13.06
S298 (cal/mol*K) = 10.59
G298 (kcal/mol) = -16.22
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: OCC[O][Pt](350), O[CH2][Pt](46); OCC[O][Pt](350), CH2OX(31); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+OCC[O][Pt](350)<=>CH2OX(31)+O[CH2][Pt](46) 5.140126e+22 0.829 11.366
1156. vacantX(3) + C2H5O2X(351) ⇔ CH2OX(31) + O[CH2][Pt](46) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = 0.65
S298 (cal/mol*K) = 9.50
G298 (kcal/mol) = -2.18
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H5O2X(351), O[CH2][Pt](46); C2H5O2X(351), CH2OX(31); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H5O2X(351)<=>CH2OX(31)+O[CH2][Pt](46) 5.140126e+22 0.829 11.366
1158. CHOX2(36) + CH2OX(31) ⇔ HX(5) + C2H2O2X2(215) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 14.16
S298 (cal/mol*K) = -13.89
G298 (kcal/mol) = 18.30
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(31), C2H2O2X2(215); CHOX2(36), HX(5); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(36)+CH2OX(31)<=>HX(5)+C2H2O2X2(215) 5.909598e+18 0.996 29.506
1160. CH2OX(47) + OC[O][Pt](184) ⇔ CH2OX(31) + O[CH](O)[Pt](66) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+11.4+13.4+14.5
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(119.812,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -2.41
S298 (cal/mol*K) = 8.04
G298 (kcal/mol) = -4.81
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: OC[O][Pt](184), O[CH](O)[Pt](66); CH2OX(47), CH2OX(31); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_vdW CH2OX(47)+OC[O][Pt](184)<=>CH2OX(31)+O[CH](O)[Pt](66) 4.180000e+21 0.000 28.636
1161. CH2OX(47) + OO[CH2][Pt](347) ⇔ CH2OX(31) + O[CH](O)[Pt](66) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -51.18
S298 (cal/mol*K) = 10.14
G298 (kcal/mol) = -54.20
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: OO[CH2][Pt](347), O[CH](O)[Pt](66); CH2OX(47), CH2OX(31); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_vdW CH2OX(47)+OO[CH2][Pt](347)<=>CH2OX(31)+O[CH](O)[Pt](66) 4.180000e+21 0.000 0.000
1162. CH2O2X(79) + C[O][Pt](25) ⇔ CH2OX(31) + O[CH](O)[Pt](66) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +18.1+18.1+18.1+18.1
SurfaceArrhenius(A=(1.254e+18,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-CH3] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -42.08
S298 (cal/mol*K) = 6.51
G298 (kcal/mol) = -44.02
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: CH2O2X(79), O[CH](O)[Pt](66); C[O][Pt](25), CH2OX(31); ! Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-CH3] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Beta_vdW CH2O2X(79)+C[O][Pt](25)<=>CH2OX(31)+O[CH](O)[Pt](66) 1.254000e+22 0.000 0.000
1163. CH2O2X(79) + O[CH2][Pt](46) ⇔ CH2OX(31) + O[CH](O)[Pt](66) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+15.6+16.3+16.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(38.9202,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-O-H] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -22.98
S298 (cal/mol*K) = 6.75
G298 (kcal/mol) = -24.99
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: CH2O2X(79), O[CH](O)[Pt](66); O[CH2][Pt](46), CH2OX(31); ! Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-O-H] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_vdW CH2O2X(79)+O[CH2][Pt](46)<=>CH2OX(31)+O[CH](O)[Pt](66) 4.180000e+21 0.000 9.302
1164. CH2OX(31) + O[CH](O)[Pt](66) ⇔ CHOX(37) + OCO.[Pt](190) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+15.2+16.1+16.5
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(52.7128,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -19.47
S298 (cal/mol*K) = -6.46
G298 (kcal/mol) = -17.55
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: O[CH](O)[Pt](66), OCO.[Pt](190); CH2OX(31), CHOX(37); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW CH2OX(31)+O[CH](O)[Pt](66)<=>CHOX(37)+OCO.[Pt](190) 8.360000e+21 0.000 12.599
1165. vacantX(3) + C2H5O3X(352) ⇔ CH2OX(31) + O[CH](O)[Pt](66) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -7.51
S298 (cal/mol*K) = 2.53
G298 (kcal/mol) = -8.27
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H5O3X(352), O[CH](O)[Pt](66); C2H5O3X(352), CH2OX(31); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H5O3X(352)<=>CH2OX(31)+O[CH](O)[Pt](66) 5.140126e+22 0.829 11.366
1166. vacantX(3) + C2H5O3X(353) ⇔ CH2OX(31) + O[CH](O)[Pt](66) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = 2.99
S298 (cal/mol*K) = 5.23
G298 (kcal/mol) = 1.44
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H5O3X(353), O[CH](O)[Pt](66); C2H5O3X(353), CH2OX(31); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H5O3X(353)<=>CH2OX(31)+O[CH](O)[Pt](66) 5.140126e+22 0.829 11.366
1167. CHOX(37) + OC[O][Pt](184) ⇔ CH2OX(31) + CH2O2X(58) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+12.8+14.5+15.4
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(98.3978,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-C-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -2.71
S298 (cal/mol*K) = 18.53
G298 (kcal/mol) = -8.23
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OC[O][Pt](184), CH2O2X(58); CHOX(37), CH2OX(31); ! Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-C-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_double_vdW CHOX(37)+OC[O][Pt](184)<=>CH2OX(31)+CH2O2X(58) 8.360000e+21 0.000 23.518 DUPLICATE
1168. HOX(8) + C2H3O2X(348) ⇔ CH2OX(31) + CH2O2X(58) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [OH;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -45.26
S298 (cal/mol*K) = 8.45
G298 (kcal/mol) = -47.78
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H3O2X(348), CH2O2X(58); HOX(8), CH2OX(31); ! Estimated using template [Abstracting;Donating] for rate rule [OH;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW HOX(8)+C2H3O2X(348)<=>CH2OX(31)+CH2O2X(58) 4.180000e+21 0.000 0.000
1169. HOX(8) + C2H3O2X(262) ⇔ CH2OX(31) + CH2O2X(58) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(60.6308,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [OH;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -15.98
S298 (cal/mol*K) = 10.27
G298 (kcal/mol) = -19.04
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H3O2X(262), CH2O2X(58); HOX(8), CH2OX(31); ! Estimated using template [Abstracting;Donating] for rate rule [OH;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW HOX(8)+C2H3O2X(262)<=>CH2OX(31)+CH2O2X(58) 4.180000e+21 0.000 14.491
1172. CHOX(37) + OC[O][Pt](184) ⇔ CH2OX(31) + CH2O2X(58) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+12.5+14.2+15.1
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(98.3978,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -2.71
S298 (cal/mol*K) = 18.53
G298 (kcal/mol) = -8.23
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OC[O][Pt](184), CH2O2X(58); CHOX(37), CH2OX(31); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_double_vdW CHOX(37)+OC[O][Pt](184)<=>CH2OX(31)+CH2O2X(58) 4.180000e+21 0.000 23.518 DUPLICATE
1173. CHOX(37) + OO[CH2][Pt](347) ⇔ CH2OX(31) + CH2O2X(58) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -51.48
S298 (cal/mol*K) = 20.64
G298 (kcal/mol) = -57.63
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OO[CH2][Pt](347), CH2O2X(58); CHOX(37), CH2OX(31); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_double_vdW CHOX(37)+OO[CH2][Pt](347)<=>CH2OX(31)+CH2O2X(58) 4.180000e+21 0.000 0.000
1174. OX(6) + C2H3O3X(349) ⇔ CHO3X(149) + CH2OX(31) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -35.19
S298 (cal/mol*K) = -1.96
G298 (kcal/mol) = -34.61
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: C2H3O3X(349), CHO3X(149); OX(6), CH2OX(31); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_vdW OX(6)+C2H3O3X(349)<=>CHO3X(149)+CH2OX(31) 4.180000e+21 0.000 0.000
1175. OX(6) + C2H3O3X(298) ⇔ CHO3X(149) + CH2OX(31) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.5+13.1+14.6+15.4
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(86.9514,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -10.77
S298 (cal/mol*K) = 3.24
G298 (kcal/mol) = -11.73
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: C2H3O3X(298), CHO3X(149); OX(6), CH2OX(31); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_vdW OX(6)+C2H3O3X(298)<=>CHO3X(149)+CH2OX(31) 4.180000e+21 0.000 20.782
1176. CHO3X(149) + CH2OX(31) ⇔ CHOX(37) + CH2O3X(155) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+15.8+16.5+16.8
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(41.2692,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -22.38
S298 (cal/mol*K) = 6.93
G298 (kcal/mol) = -24.45
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CHO3X(149), CH2O3X(155); CH2OX(31), CHOX(37); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW CHO3X(149)+CH2OX(31)<=>CHOX(37)+CH2O3X(155) 8.360000e+21 0.000 9.864
1177. vacantX(3) + C2H3O4X(354) ⇔ CHO3X(149) + CH2OX(31) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -13.19
S298 (cal/mol*K) = -1.35
G298 (kcal/mol) = -12.79
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H3O4X(354), CHO3X(149); C2H3O4X(354), CH2OX(31); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H3O4X(354)<=>CHO3X(149)+CH2OX(31) 5.140126e+22 0.829 11.366
1178. vacantX(3) + C2H3O4X(355) ⇔ CHO3X(149) + CH2OX(31) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -39.21
S298 (cal/mol*K) = 0.82
G298 (kcal/mol) = -39.45
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H3O4X(355), CHO3X(149); C2H3O4X(355), CH2OX(31); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H3O4X(355)<=>CHO3X(149)+CH2OX(31) 5.140126e+22 0.829 11.366
1179. HOX(8) + CC[O][Pt](346) ⇔ CH2OX(31) + CO.[Pt](45) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.1+13.9+15.1+15.7
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(71.6643,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [OH;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -12.10
S298 (cal/mol*K) = -0.80
G298 (kcal/mol) = -11.86
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CC[O][Pt](346), CO.[Pt](45); HOX(8), CH2OX(31); ! Estimated using template [Abstracting;Donating] for rate rule [OH;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW HOX(8)+CC[O][Pt](346)<=>CH2OX(31)+CO.[Pt](45) 4.180000e+21 0.000 17.128
1180. HOX(8) + CO[CH2][Pt](322) ⇔ CH2OX(31) + CO.[Pt](45) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.1+13.4+14.8+15.5
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(81.1838,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [OH;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -8.76
S298 (cal/mol*K) = -3.82
G298 (kcal/mol) = -7.62
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CO[CH2][Pt](322), CO.[Pt](45); HOX(8), CH2OX(31); ! Estimated using template [Abstracting;Donating] for rate rule [OH;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW HOX(8)+CO[CH2][Pt](322)<=>CH2OX(31)+CO.[Pt](45) 4.180000e+21 0.000 19.403
1182. CH3X(7) + OC[O][Pt](184) ⇔ CH2OX(31) + CO.[Pt](45) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+12.1+13.9+14.8
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(106.177,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 0.03
S298 (cal/mol*K) = 6.99
G298 (kcal/mol) = -2.06
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OC[O][Pt](184), CO.[Pt](45); CH3X(7), CH2OX(31); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_double_vdW CH3X(7)+OC[O][Pt](184)<=>CH2OX(31)+CO.[Pt](45) 4.180000e+21 0.000 25.377
1183. CH3X(7) + OO[CH2][Pt](347) ⇔ CH2OX(31) + CO.[Pt](45) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -48.74
S298 (cal/mol*K) = 9.10
G298 (kcal/mol) = -51.45
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OO[CH2][Pt](347), CO.[Pt](45); CH3X(7), CH2OX(31); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_double_vdW CH3X(7)+OO[CH2][Pt](347)<=>CH2OX(31)+CO.[Pt](45) 4.180000e+21 0.000 0.000
1185. OX(6) + CC[O][Pt](346) ⇔ CH2OX(31) + C[O][Pt](25) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+9.9+12.4+13.7
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(148.691,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = 4.93
S298 (cal/mol*K) = 16.98
G298 (kcal/mol) = -0.13
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: CC[O][Pt](346), C[O][Pt](25); OX(6), CH2OX(31); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_vdW OX(6)+CC[O][Pt](346)<=>CH2OX(31)+C[O][Pt](25) 4.180000e+21 0.000 35.538
1186. OX(6) + CO[CH2][Pt](322) ⇔ CH2OX(31) + C[O][Pt](25) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+9.2+12.0+13.4
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(161.85,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = 8.28
S298 (cal/mol*K) = 13.96
G298 (kcal/mol) = 4.12
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: CO[CH2][Pt](322), C[O][Pt](25); OX(6), CH2OX(31); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_vdW OX(6)+CO[CH2][Pt](322)<=>CH2OX(31)+C[O][Pt](25) 4.180000e+21 0.000 38.683
1187. CH2OX(31) + C[O][Pt](25) ⇔ vacantX(3) + COC[O][Pt](356) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.7+17.9+18.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(0.13,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 47 CH3O_5* + CH2O* <=> H2COOCH3* + X_5 in Surface_Dissociation_Beta_vdW/training This reaction matched rate rule [Combined;VacantSite] family: Surface_Dissociation_Beta_vdW metal: None""")
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = -21.38
G298 (kcal/mol) = -8.19
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C[O][Pt](25), COC[O][Pt](356); CH2OX(31), COC[O][Pt](356); ! Matched reaction 47 CH3O_5* + CH2O* <=> H2COOCH3* + X_5 in Surface_Dissociation_Beta_vdW/training ! This reaction matched rate rule [Combined;VacantSite] ! family: Surface_Dissociation_Beta_vdW ! metal: None CH2OX(31)+C[O][Pt](25)<=>vacantX(3)+COC[O][Pt](356) 2.176000e+22 0.000 2.998
1188. vacantX(3) + C2H5O2X(357) ⇔ CH2OX(31) + C[O][Pt](25) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -40.04
S298 (cal/mol*K) = 12.72
G298 (kcal/mol) = -43.83
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H5O2X(357), C[O][Pt](25); C2H5O2X(357), CH2OX(31); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H5O2X(357)<=>CH2OX(31)+C[O][Pt](25) 5.140126e+22 0.829 11.366
1189. vacantX(3) + vacantX(3) + CH2O(29) ⇔ CH2OX2(30) Surface_Adsorption_Bidentate
T/[K] 500100015002000
Sticking Coefficient +0.20+0.20+0.20+0.20
StickingCoefficient(A=0.2, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 3 H2CO + X_3 + X_4 <=> H2CO_2X in Surface_Adsorption_Bidentate/training This reaction matched rate rule [Adsorbate;VacantSite1;VacantSite2] family: Surface_Adsorption_Bidentate metal: None""")
H298 (kcal/mol) = -14.39
S298 (cal/mol*K) = -40.64
G298 (kcal/mol) = -2.28
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: CH2O(29), CH2OX2(30); vacantX(3), CH2OX2(30); vacantX(3), CH2OX2(30); ! Matched reaction 3 H2CO + X_3 + X_4 <=> H2CO_2X in Surface_Adsorption_Bidentate/training ! This reaction matched rate rule [Adsorbate;VacantSite1;VacantSite2] ! family: Surface_Adsorption_Bidentate ! metal: None vacantX(3)+vacantX(3)+CH2O(29)<=>CH2OX2(30) 2.000e-01 0.000 0.000 STICK
1190. O2X2(23) + CH2X(16) ⇔ OX(6) + CH2OX2(30) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -47.24
S298 (cal/mol*K) = 0.10
G298 (kcal/mol) = -47.27
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(16), CH2OX2(30); O2X2(23), OX(6); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(23)+CH2X(16)<=>OX(6)+CH2OX2(30) 2.780000e+21 0.101 4.541
1191. vacantX(3) + CH2O2X2(358) ⇔ OX(6) + CH2OX2(30) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+8.4+11.8+13.5
SurfaceArrhenius(A=(3.728e+18,'m^2/(mol*s)'), n=0, Ea=(193.936,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -1.63
S298 (cal/mol*K) = -3.74
G298 (kcal/mol) = -0.52
! Template reaction: Surface_Dissociation ! Flux pairs: CH2O2X2(358), CH2OX2(30); CH2O2X2(358), OX(6); ! From training reaction 36 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation vacantX(3)+CH2O2X2(358)<=>OX(6)+CH2OX2(30) 3.728000e+22 0.000 46.352
1192. vacantX(3) + CH2O2X2(359) ⇔ OX(6) + CH2OX2(30) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.8+11.9+13.4
SurfaceArrhenius(A=(1.17858e+18,'m^2/(mol*s)'), n=0, Ea=(178.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -18.19
S298 (cal/mol*K) = 2.43
G298 (kcal/mol) = -18.91
! Template reaction: Surface_Dissociation ! Flux pairs: CH2O2X2(359), CH2OX2(30); CH2O2X2(359), OX(6); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+CH2O2X2(359)<=>OX(6)+CH2OX2(30) 1.178581e+22 0.000 42.547
1193. CH2X(16) + CH2OX2(30) ⇔ OX(6) + C2H4X2(34) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -7.26
S298 (cal/mol*K) = -3.88
G298 (kcal/mol) = -6.10
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(30), OX(6); CH2X(16), C2H4X2(34); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(16)+CH2OX2(30)<=>OX(6)+C2H4X2(34) 1.390000e+21 0.101 4.541
1194. vacantX(3) + C2H4OX2(360) ⇔ CH2X(16) + CH2OX2(30) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+8.2+11.3+12.9
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(181.217,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 18.20
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = 18.97
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4OX2(360), CH2OX2(30); C2H4OX2(360), CH2X(16); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H4OX2(360)<=>CH2X(16)+CH2OX2(30) 4.180000e+21 0.000 43.312
1195. vacantX(3) + C2H4OX2(361) ⇔ CH2X(16) + CH2OX2(30) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+17.0+17.9+18.3
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = 6.61
S298 (cal/mol*K) = -0.13
G298 (kcal/mol) = 6.65
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4OX2(361), CH2OX2(30); C2H4OX2(361), CH2X(16); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation vacantX(3)+C2H4OX2(361)<=>CH2X(16)+CH2OX2(30) 2.920000e+24 -0.213 12.978
1196. OX(6) + C2H3X2(39) ⇔ CHX(17) + CH2OX2(30) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -9.38
S298 (cal/mol*K) = 5.46
G298 (kcal/mol) = -11.01
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CH2OX2(30); C2H3X2(39), CHX(17); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H3X2(39)<=>CHX(17)+CH2OX2(30) 3.298000e+21 0.000 0.000
1199. vacantX(3) + C2H3OX2(362) ⇔ CHX(17) + CH2OX2(30) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -43.92
S298 (cal/mol*K) = -5.09
G298 (kcal/mol) = -42.41
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3OX2(362), CH2OX2(30); C2H3OX2(362), CHX(17); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3OX2(362)<=>CHX(17)+CH2OX2(30) 4.180000e+21 0.000 0.000
1200. vacantX(3) + C2H3OX2(205) ⇔ CHX(17) + CH2OX2(30) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -47.08
S298 (cal/mol*K) = -2.93
G298 (kcal/mol) = -46.21
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3OX2(205), CH2OX2(30); C2H3OX2(205), CHX(17); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3OX2(205)<=>CHX(17)+CH2OX2(30) 1.460000e+24 -0.213 12.978
1201. CX(15) + CH2OX2(30) ⇔ OX(6) + C2H2X2(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -8.93
S298 (cal/mol*K) = -2.82
G298 (kcal/mol) = -8.09
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(30), OX(6); CX(15), C2H2X2(51); ! Estimated using template [C$*;Donating] for rate rule [C$*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(15)+CH2OX2(30)<=>OX(6)+C2H2X2(51) 2.430000e+21 -0.312 28.418
1202. CX(15) + CH2OX2(30) ⇔ COX2(246) + CH2X(16) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -35.21
S298 (cal/mol*K) = -0.95
G298 (kcal/mol) = -34.92
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(30), CH2X(16); CX(15), COX2(246); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CX(15)+CH2OX2(30)<=>COX2(246)+CH2X(16) 2.430000e+21 -0.312 28.418
1203. vacantX(3) + C2H2OX2(363) ⇔ CX(15) + CH2OX2(30) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -72.70
S298 (cal/mol*K) = -8.66
G298 (kcal/mol) = -70.12
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2OX2(363), CH2OX2(30); C2H2OX2(363), CX(15); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2OX2(363)<=>CX(15)+CH2OX2(30) 4.180000e+21 0.000 0.000
1204. vacantX(3) + C2H2OX2(364) ⇔ CX(15) + CH2OX2(30) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -5.28
S298 (cal/mol*K) = 56.82
G298 (kcal/mol) = -22.21
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2OX2(364), CH2OX2(30); C2H2OX2(364), CX(15); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2OX2(364)<=>CX(15)+CH2OX2(30) 1.460000e+24 -0.213 12.978
1205. OX(6) + C2H4OX2(61) ⇔ CH2OX(47) + CH2OX2(30) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.1+17.3+17.4+17.4
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(4.17618,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction Ea raised from 0.0 to 4.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = -0.24
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = -3.88
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CH2OX2(30); C2H4OX2(61), CH2OX(47); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Ea raised from 0.0 to 4.2 kJ/mol to match endothermicity of reaction. OX(6)+C2H4OX2(61)<=>CH2OX(47)+CH2OX2(30) 3.298000e+21 0.000 0.998
1206. vacantX(3) + C2H4O2X2(365) ⇔ CH2OX(47) + CH2OX2(30) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+8.9+11.8+13.3
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(166.414,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 13.28
S298 (cal/mol*K) = 2.00
G298 (kcal/mol) = 12.69
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4O2X2(365), CH2OX2(30); C2H4O2X2(365), CH2OX(47); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H4O2X2(365)<=>CH2OX(47)+CH2OX2(30) 4.180000e+21 0.000 39.774
1207. vacantX(3) + C2H4O2X2(280) ⇔ CH2OX(47) + CH2OX2(30) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 0.28
S298 (cal/mol*K) = 4.45
G298 (kcal/mol) = -1.04
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4O2X2(280), CH2OX2(30); C2H4O2X2(280), CH2OX(47); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H4O2X2(280)<=>CH2OX(47)+CH2OX2(30) 1.460000e+24 -0.213 12.978
1208. OX(6) + C2H3OX2(76) ⇔ O[C]#[Pt](54) + CH2OX2(30) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.12
S298 (cal/mol*K) = 5.37
G298 (kcal/mol) = -13.72
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CH2OX2(30); C2H3OX2(76), O[C]#[Pt](54); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H3OX2(76)<=>O[C]#[Pt](54)+CH2OX2(30) 3.298000e+21 0.000 0.000
1209. vacantX(3) + C2H3O2X2(366) ⇔ O[C]#[Pt](54) + CH2OX2(30) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -61.36
S298 (cal/mol*K) = -6.07
G298 (kcal/mol) = -59.55
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O2X2(366), CH2OX2(30); C2H3O2X2(366), O[C]#[Pt](54); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O2X2(366)<=>O[C]#[Pt](54)+CH2OX2(30) 4.180000e+21 0.000 0.000
1210. vacantX(3) + C2H3O2X2(132) ⇔ O[C]#[Pt](54) + CH2OX2(30) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -54.80
S298 (cal/mol*K) = -0.93
G298 (kcal/mol) = -54.52
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O2X2(132), CH2OX2(30); C2H3O2X2(132), O[C]#[Pt](54); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O2X2(132)<=>O[C]#[Pt](54)+CH2OX2(30) 1.460000e+24 -0.213 12.978
1211. OX(6) + C2H2OX2(87) ⇔ OCX(13) + CH2OX2(30) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -20.94
S298 (cal/mol*K) = 4.34
G298 (kcal/mol) = -22.23
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CH2OX2(30); C2H2OX2(87), OCX(13); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H2OX2(87)<=>OCX(13)+CH2OX2(30) 3.298000e+21 0.000 0.000
1212. OCX(13) + CH2OX2(30) ⇔ CO2X2(287) + CH2X(16) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -21.87
S298 (cal/mol*K) = -3.00
G298 (kcal/mol) = -20.97
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(30), CH2X(16); OCX(13), CO2X2(287); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction OCX(13)+CH2OX2(30)<=>CO2X2(287)+CH2X(16) 1.390000e+21 0.101 4.541
1213. OX(6) + C2H2OX2(364) ⇔ OCX(13) + CH2OX2(30) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -54.23
S298 (cal/mol*K) = 59.89
G298 (kcal/mol) = -72.08
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H2OX2(364), CH2OX2(30); OX(6), OCX(13); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C2H2OX2(364)<=>OCX(13)+CH2OX2(30) 4.180000e+21 0.000 0.000
1214. CO2X2(142) + CH2X(16) ⇔ OCX(13) + CH2OX2(30) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -72.89
S298 (cal/mol*K) = 16.87
G298 (kcal/mol) = -77.91
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CO2X2(142), CH2OX2(30); CH2X(16), OCX(13); ! Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta CO2X2(142)+CH2X(16)<=>OCX(13)+CH2OX2(30) 4.180000e+21 0.000 0.000
1215. vacantX(3) + C2H2O2X2(367) ⇔ OCX(13) + CH2OX2(30) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+14.1+15.3+15.9
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(66.6018,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -19.85
S298 (cal/mol*K) = -1.06
G298 (kcal/mol) = -19.53
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O2X2(367), CH2OX2(30); C2H2O2X2(367), OCX(13); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O2X2(367)<=>OCX(13)+CH2OX2(30) 4.180000e+21 0.000 15.918
1216. vacantX(3) + C2H2O2X2(368) ⇔ OCX(13) + CH2OX2(30) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -8.46
S298 (cal/mol*K) = -1.36
G298 (kcal/mol) = -8.06
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O2X2(368), CH2OX2(30); C2H2O2X2(368), OCX(13); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O2X2(368)<=>OCX(13)+CH2OX2(30) 1.460000e+24 -0.213 12.978
1217. OX(6) + C2H3OX2(205) ⇔ CHOX(37) + CH2OX2(30) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -63.39
S298 (cal/mol*K) = 6.02
G298 (kcal/mol) = -65.18
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H3OX2(205), CH2OX2(30); OX(6), CHOX(37); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C2H3OX2(205)<=>CHOX(37)+CH2OX2(30) 4.180000e+21 0.000 0.000
1218. CHO2X2(145) + CH2X(16) ⇔ CHOX(37) + CH2OX2(30) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -103.62
S298 (cal/mol*K) = 7.66
G298 (kcal/mol) = -105.90
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CHO2X2(145), CH2OX2(30); CH2X(16), CHOX(37); ! Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta CHO2X2(145)+CH2X(16)<=>CHOX(37)+CH2OX2(30) 4.180000e+21 0.000 0.000
1219. OX(6) + C2H3O2X3(131) ⇔ CHO2X2(73) + CH2OX2(30) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -23.97
S298 (cal/mol*K) = 7.07
G298 (kcal/mol) = -26.08
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CH2OX2(30); C2H3O2X3(131), CHO2X2(73); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H3O2X3(131)<=>CHO2X2(73)+CH2OX2(30) 3.298000e+21 0.000 0.000
1220. CHO3X3(128) + CH2X(16) ⇔ CHO2X2(73) + CH2OX2(30) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -38.84
S298 (cal/mol*K) = 1.80
G298 (kcal/mol) = -39.38
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(16), CH2OX2(30); CHO3X3(128), CHO2X2(73); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHO3X3(128)+CH2X(16)<=>CHO2X2(73)+CH2OX2(30) 2.780000e+21 0.101 4.541
1221. vacantX(3) + C2H3O3X3(369) ⇔ CHO2X2(73) + CH2OX2(30) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4+4.1+8.6+10.9
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(258.876,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 43.98
S298 (cal/mol*K) = 3.76
G298 (kcal/mol) = 42.86
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O3X3(369), CH2OX2(30); C2H3O3X3(369), CHO2X2(73); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O3X3(369)<=>CHO2X2(73)+CH2OX2(30) 4.180000e+21 0.000 61.873
1222. vacantX(3) + C2H3O3X3(370) ⇔ CHO2X2(73) + CH2OX2(30) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+9.8+13.0+14.6
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(185.815,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 44.41
S298 (cal/mol*K) = 6.67
G298 (kcal/mol) = 42.42
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O3X3(370), CH2OX2(30); C2H3O3X3(370), CHO2X2(73); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O3X3(370)<=>CHO2X2(73)+CH2OX2(30) 1.460000e+24 -0.213 44.411
1223. OX(6) + C2H3O2X2(132) ⇔ CHO2X(74) + CH2OX2(30) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -76.82
S298 (cal/mol*K) = 10.75
G298 (kcal/mol) = -80.03
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H3O2X2(132), CHO2X(74); OX(6), CH2OX2(30); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C2H3O2X2(132)<=>CHO2X(74)+CH2OX2(30) 4.180000e+21 0.000 0.000
1224. CHO3X2(129) + CH2X(16) ⇔ CHO2X(74) + CH2OX2(30) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] Euclidian distance = 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -117.95
S298 (cal/mol*K) = 9.01
G298 (kcal/mol) = -120.64
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CHO3X2(129), CHO2X(74); CH2X(16), CH2OX2(30); ! Estimated using template [Abstracting;Donating] for rate rule [C=*;Donating] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Beta CHO3X2(129)+CH2X(16)<=>CHO2X(74)+CH2OX2(30) 4.180000e+21 0.000 0.000
1225. CHOX2(36) + CH2O2X(79) ⇔ CHO2X(74) + CH2OX2(30) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.9+17.9+17.9+17.9
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [C=*;R-O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -46.33
S298 (cal/mol*K) = -5.10
G298 (kcal/mol) = -44.81
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O2X(79), CHO2X(74); CHOX2(36), CH2OX2(30); ! Estimated using template [Abstracting;Donating] for rate rule [C=*;R-O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta CHOX2(36)+CH2O2X(79)<=>CHO2X(74)+CH2OX2(30) 8.360000e+21 0.000 0.000
1226. OX(6) + C2H3OX3(204) ⇔ CHOX2(36) + CH2OX2(30) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.42
S298 (cal/mol*K) = 6.46
G298 (kcal/mol) = -32.34
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CH2OX2(30); C2H3OX3(204), CHOX2(36); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H3OX3(204)<=>CHOX2(36)+CH2OX2(30) 3.298000e+21 0.000 0.000
1227. CHO2X3(202) + CH2X(16) ⇔ CHOX2(36) + CH2OX2(30) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -42.87
S298 (cal/mol*K) = -0.53
G298 (kcal/mol) = -42.71
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(16), CH2OX2(30); CHO2X3(202), CHOX2(36); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHO2X3(202)+CH2X(16)<=>CHOX2(36)+CH2OX2(30) 2.780000e+21 0.101 4.541
1228. vacantX(3) + C2H3O2X3(371) ⇔ CHOX2(36) + CH2OX2(30) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.3+5.1+9.3+11.4
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(238.874,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 37.34
S298 (cal/mol*K) = 5.57
G298 (kcal/mol) = 35.68
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O2X3(371), CH2OX2(30); C2H3O2X3(371), CHOX2(36); ! Exact match found for rate rule [C-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O2X3(371)<=>CHOX2(36)+CH2OX2(30) 4.180000e+21 0.000 57.092
1229. vacantX(3) + C2H3O2X3(372) ⇔ CHOX2(36) + CH2OX2(30) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+10.2+13.2+14.8
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(179.407,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 178.3 to 179.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 42.63
S298 (cal/mol*K) = 5.11
G298 (kcal/mol) = 41.10
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O2X3(372), CH2OX2(30); C2H3O2X3(372), CHOX2(36); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 178.3 to 179.4 kJ/mol to match endothermicity of reaction. vacantX(3)+C2H3O2X3(372)<=>CHOX2(36)+CH2OX2(30) 1.460000e+24 -0.213 42.879
1230. CHOX2(36) + OCO.[Pt](190) ⇔ CH2OX2(30) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 11.00
S298 (cal/mol*K) = -6.16
G298 (kcal/mol) = 12.83
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCO.[Pt](190), O[CH](O)[Pt](66); CHOX2(36), CH2OX2(30); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(36)+OCO.[Pt](190)<=>CH2OX2(30)+O[CH](O)[Pt](66) 5.909598e+18 0.996 29.506
1231. CHOX2(36) + CH2O3X(155) ⇔ CHO3X(149) + CH2OX2(30) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.6+14.8
SurfaceArrhenius(A=(5.9096e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 13.91
S298 (cal/mol*K) = -19.55
G298 (kcal/mol) = 19.73
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(155), CHO3X(149); CHOX2(36), CH2OX2(30); ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(36)+CH2O3X(155)<=>CHO3X(149)+CH2OX2(30) 5.909598e+18 0.996 29.506
1232. vacantX(3) + CHO2(105) ⇔ CHO2X(114) Surface_Adsorption_Single
T/[K] 500100015002000
Sticking Coefficient +1.00+1.00+1.00+1.00
StickingCoefficient(A=1.7, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -58.10
S298 (cal/mol*K) = -44.86
G298 (kcal/mol) = -44.74
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CHO2(105), CHO2X(114); vacantX(3), CHO2X(114); ! Estimated using template [Adsorbate;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Single vacantX(3)+CHO2(105)<=>CHO2X(114) 1.700e+00 0.000 0.000 STICK
1233. vacantX(3) + vacantX(3) + CHO2X(114) ⇔ HX(5) + CO2X2(287) Surface_Dissociation_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+18.9+19.7+20.1
SurfaceArrhenius(A=(1.85667e+21,'m^4/(mol^2*s)'), n=0, Ea=(46,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined;VacantSite1;VacantSite2 Exact match found for rate rule [Combined;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Dissociation_to_Bidentate""")
H298 (kcal/mol) = -47.59
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = -46.21
! Template reaction: Surface_Dissociation_to_Bidentate ! Flux pairs: CHO2X(114), CO2X2(287); vacantX(3), HX(5); vacantX(3), HX(5); ! From training reaction 1 used for Combined;VacantSite1;VacantSite2 ! Exact match found for rate rule [Combined;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Dissociation_to_Bidentate vacantX(3)+vacantX(3)+CHO2X(114)<=>HX(5)+CO2X2(287) 1.856667e+29 0.000 10.994
1234. vacantX(3) + CHO3X(259) ⇔ OX(6) + CHO2X(114) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.8+11.9+13.4
SurfaceArrhenius(A=(1.17858e+18,'m^2/(mol*s)'), n=0, Ea=(178.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -63.24
S298 (cal/mol*K) = -18.20
G298 (kcal/mol) = -57.82
! Template reaction: Surface_Dissociation ! Flux pairs: CHO3X(259), CHO2X(114); CHO3X(259), OX(6); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+CHO3X(259)<=>OX(6)+CHO2X(114) 1.178581e+22 0.000 42.547
1235. OX(6) + C2H4OX(116) ⇔ CHO2X(114) + CH3X(7) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -10.96
S298 (cal/mol*K) = -8.09
G298 (kcal/mol) = -8.55
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(116), CHO2X(114); OX(6), CH3X(7); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(6)+C2H4OX(116)<=>CHO2X(114)+CH3X(7) 1.405000e+24 -0.101 22.156
1236. vacantX(3) + vacantX(3) + C2H4O2(102) ⇔ CHO2X(114) + CH3X(7) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -14.17
S298 (cal/mol*K) = -43.56
G298 (kcal/mol) = -1.19
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O2(102), CHO2X(114); vacantX(3), CH3X(7); vacantX(3), CH3X(7); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+C2H4O2(102)<=>CHO2X(114)+CH3X(7) 7.500e-03 0.000 1.195 STICK
1237. vacantX(3) + C2H4O2X(334) ⇔ CHO2X(114) + CH3X(7) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+9.0+11.8+13.1
SurfaceArrhenius(A=(1.781e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 4.48
S298 (cal/mol*K) = -8.40
G298 (kcal/mol) = 6.98
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4O2X(334), CH3X(7); C2H4O2X(334), CHO2X(114); ! Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_vdW vacantX(3)+C2H4O2X(334)<=>CHO2X(114)+CH3X(7) 1.781000e+21 0.000 37.589
1238. OX(6) + C2H3OX(117) ⇔ CHO2X(114) + CH2X(16) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -6.19
S298 (cal/mol*K) = -5.36
G298 (kcal/mol) = -4.59
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO2X(114); C2H3OX(117), CH2X(16); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H3OX(117)<=>CHO2X(114)+CH2X(16) 3.298000e+21 0.000 0.000
1239. vacantX(3) + C2H3O2X(262) ⇔ CHO2X(114) + CH2X(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 2.88
S298 (cal/mol*K) = -10.90
G298 (kcal/mol) = 6.13
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O2X(262), CHO2X(114); C2H3O2X(262), CH2X(16); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O2X(262)<=>CHO2X(114)+CH2X(16) 1.460000e+24 -0.213 12.978
1240. OX(6) + C2H2OX(118) ⇔ CHX(17) + CHO2X(114) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -25.90
S298 (cal/mol*K) = -5.84
G298 (kcal/mol) = -24.16
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO2X(114); C2H2OX(118), CHX(17); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H2OX(118)<=>CHX(17)+CHO2X(114) 3.298000e+21 0.000 0.000
1241. vacantX(3) + C2H2O2X(263) ⇔ CHX(17) + CHO2X(114) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -40.73
S298 (cal/mol*K) = -15.42
G298 (kcal/mol) = -36.14
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O2X(263), CHO2X(114); C2H2O2X(263), CHX(17); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O2X(263)<=>CHX(17)+CHO2X(114) 1.460000e+24 -0.213 12.978
1244. vacantX(3) + vacantX(3) + CH2O3(373) ⇔ HOX(8) + CHO2X(114) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -55.34
S298 (cal/mol*K) = -33.92
G298 (kcal/mol) = -45.23
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(373), CHO2X(114); vacantX(3), HOX(8); vacantX(3), HOX(8); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+CH2O3(373)<=>HOX(8)+CHO2X(114) 1.500e-02 0.000 1.195 STICK
1245. CX(15) + CHO2X(114) ⇔ OX(6) + C2HOX(120) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -2.64
S298 (cal/mol*K) = 6.46
G298 (kcal/mol) = -4.56
! Template reaction: Surface_Abstraction ! Flux pairs: CHO2X(114), OX(6); CX(15), C2HOX(120); ! Estimated using template [C$*;Donating] for rate rule [C$*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(15)+CHO2X(114)<=>OX(6)+C2HOX(120) 2.430000e+21 -0.312 28.418
1246. vacantX(3) + C2HO2X(265) ⇔ CX(15) + CHO2X(114) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -13.46
S298 (cal/mol*K) = 36.51
G298 (kcal/mol) = -24.34
! Template reaction: Surface_Dissociation ! Flux pairs: C2HO2X(265), CHO2X(114); C2HO2X(265), CX(15); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2HO2X(265)<=>CX(15)+CHO2X(114) 1.460000e+24 -0.213 12.978
1247. OX(6) + C2H3O2X(121) ⇔ CHO2X(114) + CH2OX(47) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -10.70
S298 (cal/mol*K) = 1.97
G298 (kcal/mol) = -11.29
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO2X(114); C2H3O2X(121), CH2OX(47); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H3O2X(121)<=>CHO2X(114)+CH2OX(47) 3.298000e+21 0.000 0.000
1248. CHX(17) + CH2O3X(374) ⇔ CHO2X(114) + CH2OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -47.47
S298 (cal/mol*K) = -4.76
G298 (kcal/mol) = -46.05
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(374), CHO2X(114); CHX(17), CH2OX(47); ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHX(17)+CH2O3X(374)<=>CHO2X(114)+CH2OX(47) 2.954799e+18 0.996 29.506
1249. vacantX(3) + C2H3O3X(266) ⇔ CHO2X(114) + CH2OX(47) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -0.45
S298 (cal/mol*K) = -4.79
G298 (kcal/mol) = 0.97
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O3X(266), CHO2X(114); C2H3O3X(266), CH2OX(47); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H3O3X(266)<=>CHO2X(114)+CH2OX(47) 1.460000e+24 -0.213 12.978
1250. OX(6) + C2H2O2X(122) ⇔ O[C]#[Pt](54) + CHO2X(114) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -59.25
S298 (cal/mol*K) = -19.90
G298 (kcal/mol) = -53.31
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO2X(114); C2H2O2X(122), O[C]#[Pt](54); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H2O2X(122)<=>O[C]#[Pt](54)+CHO2X(114) 3.298000e+21 0.000 0.000
1251. CX(15) + CH2O3X(374) ⇔ O[C]#[Pt](54) + CHO2X(114) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -74.70
S298 (cal/mol*K) = -14.20
G298 (kcal/mol) = -70.47
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(374), CHO2X(114); CX(15), O[C]#[Pt](54); ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(15)+CH2O3X(374)<=>O[C]#[Pt](54)+CHO2X(114) 2.954799e+18 0.996 29.506
1252. vacantX(3) + C2H2O3X(267) ⇔ O[C]#[Pt](54) + CHO2X(114) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -48.90
S298 (cal/mol*K) = -12.80
G298 (kcal/mol) = -45.09
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O3X(267), CHO2X(114); C2H2O3X(267), O[C]#[Pt](54); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O3X(267)<=>O[C]#[Pt](54)+CHO2X(114) 1.460000e+24 -0.213 12.978
1253. OX(6) + C2HO2X(123) ⇔ OCX(13) + CHO2X(114) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -41.04
S298 (cal/mol*K) = -7.90
G298 (kcal/mol) = -38.69
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO2X(114); C2HO2X(123), OCX(13); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2HO2X(123)<=>OCX(13)+CHO2X(114) 3.298000e+21 0.000 0.000
1254. OX(6) + C2HO2X(265) ⇔ OCX(13) + CHO2X(114) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -62.41
S298 (cal/mol*K) = 39.58
G298 (kcal/mol) = -74.21
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2HO2X(265), CHO2X(114); OX(6), OCX(13); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C2HO2X(265)<=>OCX(13)+CHO2X(114) 4.180000e+21 0.000 0.000
1255. vacantX(3) + C2HO3X(228) ⇔ OCX(13) + CHO2X(114) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -22.73
S298 (cal/mol*K) = -15.42
G298 (kcal/mol) = -18.14
! Template reaction: Surface_Dissociation ! Flux pairs: C2HO3X(228), CHO2X(114); C2HO3X(228), OCX(13); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2HO3X(228)<=>OCX(13)+CHO2X(114) 1.460000e+24 -0.213 12.978
1256. vacantX(3) + C2HO3X(375) ⇔ OCX(13) + CHO2X(114) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.5+12.9+14.1
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(136.47,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = -13.84
S298 (cal/mol*K) = -9.91
G298 (kcal/mol) = -10.88
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: C2HO3X(375), CHO2X(114); C2HO3X(375), OCX(13); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta vacantX(3)+C2HO3X(375)<=>OCX(13)+CHO2X(114) 4.180000e+21 0.000 32.617
1257. OX(6) + C2H2O2X(263) ⇔ CHOX(37) + CHO2X(114) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -57.04
S298 (cal/mol*K) = -6.47
G298 (kcal/mol) = -55.11
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H2O2X(263), CHO2X(114); OX(6), CHOX(37); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C2H2O2X(263)<=>CHOX(37)+CHO2X(114) 4.180000e+21 0.000 0.000
1258. OX(6) + C2H2O2X(125) ⇔ CHOX(37) + CHO2X(114) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -41.91
S298 (cal/mol*K) = -7.36
G298 (kcal/mol) = -39.71
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2O2X(125), CHO2X(114); OX(6), CHOX(37); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(6)+C2H2O2X(125)<=>CHOX(37)+CHO2X(114) 2.810000e+24 -0.101 22.156
1259. vacantX(3) + vacantX(3) + C2H2O3(376) ⇔ CHOX(37) + CHO2X(114) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -29.95
S298 (cal/mol*K) = -46.42
G298 (kcal/mol) = -16.12
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O3(376), CHO2X(114); vacantX(3), CHOX(37); vacantX(3), CHOX(37); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+C2H2O3(376)<=>CHOX(37)+CHO2X(114) 1.500e-02 0.000 1.195 STICK
1260. vacantX(3) + C2H2O3X(377) ⇔ CHOX(37) + CHO2X(114) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = -88.14
S298 (cal/mol*K) = -10.11
G298 (kcal/mol) = -85.12
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: C2H2O3X(377), CHO2X(114); C2H2O3X(377), CHOX(37); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta vacantX(3)+C2H2O3X(377)<=>CHOX(37)+CHO2X(114) 4.180000e+21 0.000 0.000
1261. vacantX(3) + C2H2O3X(378) ⇔ CHOX(37) + CHO2X(114) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -12.49
S298 (cal/mol*K) = -17.17
G298 (kcal/mol) = -7.37
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H2O3X(378), CHOX(37); C2H2O3X(378), CHO2X(114); ! Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW vacantX(3)+C2H2O3X(378)<=>CHOX(37)+CHO2X(114) 3.562000e+21 0.000 37.589
1262. OX(6) + C2H2O3X2(146) ⇔ CHO2X(114) + CHO2X2(73) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -31.18
S298 (cal/mol*K) = 1.35
G298 (kcal/mol) = -31.58
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO2X(114); C2H2O3X2(146), CHO2X2(73); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H2O3X2(146)<=>CHO2X(114)+CHO2X2(73) 3.298000e+21 0.000 0.000
1263. COX2(246) + CH2O3X(374) ⇔ CHO2X(114) + CHO2X2(73) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -40.59
S298 (cal/mol*K) = -8.36
G298 (kcal/mol) = -38.10
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(374), CHO2X2(73); COX2(246), CHO2X(114); ! Estimated using template [O-R;*C] for rate rule [O-O;*#C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW COX2(246)+CH2O3X(374)<=>CHO2X(114)+CHO2X2(73) 2.954799e+18 0.996 29.506
1264. vacantX(3) + C2H2O4X2(269) ⇔ CHO2X(114) + CHO2X2(73) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -6.15
S298 (cal/mol*K) = -7.18
G298 (kcal/mol) = -4.01
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O4X2(269), CHO2X(114); C2H2O4X2(269), CHO2X2(73); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O4X2(269)<=>CHO2X(114)+CHO2X2(73) 1.460000e+24 -0.213 12.978
1265. OX(6) + C2H2O3X(267) ⇔ CHO2X(114) + CHO2X(74) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -70.92
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -70.59
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H2O3X(267), CHO2X(74); OX(6), CHO2X(114); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C2H2O3X(267)<=>CHO2X(114)+CHO2X(74) 4.180000e+21 0.000 0.000
1268. OX(6) + C2H2O3X(161) ⇔ CHO2X(114) + CHO2X(74) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -40.35
S298 (cal/mol*K) = -6.78
G298 (kcal/mol) = -38.33
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2O3X(161), CHO2X(74); OX(6), CHO2X(114); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(6)+C2H2O3X(161)<=>CHO2X(114)+CHO2X(74) 1.405000e+24 -0.101 22.156
1269. OCX(13) + CH2O3X(374) ⇔ CHO2X(114) + CHO2X(74) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -47.77
S298 (cal/mol*K) = -5.59
G298 (kcal/mol) = -46.10
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(374), CHO2X(74); OCX(13), CHO2X(114); ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OCX(13)+CH2O3X(374)<=>CHO2X(114)+CHO2X(74) 2.954799e+18 0.996 29.506
1270. vacantX(3) + vacantX(3) + C2H2O4(176) ⇔ CHO2X(114) + CHO2X(74) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -32.79
S298 (cal/mol*K) = -44.55
G298 (kcal/mol) = -19.51
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O4(176), CHO2X(74); vacantX(3), CHO2X(114); vacantX(3), CHO2X(114); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+C2H2O4(176)<=>CHO2X(114)+CHO2X(74) 7.500e-03 0.000 1.195 STICK
1271. vacantX(3) + C2H2O4X(379) ⇔ CHO2X(114) + CHO2X(74) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = -101.73
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = -100.24
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: C2H2O4X(379), CHO2X(114); C2H2O4X(379), CHO2X(74); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta vacantX(3)+C2H2O4X(379)<=>CHO2X(114)+CHO2X(74) 4.180000e+21 0.000 0.000
1272. vacantX(3) + C2H2O4X(306) ⇔ CHO2X(114) + CHO2X(74) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+9.0+11.8+13.1
SurfaceArrhenius(A=(1.781e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -15.32
S298 (cal/mol*K) = -15.31
G298 (kcal/mol) = -10.76
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H2O4X(306), CHO2X(74); C2H2O4X(306), CHO2X(114); ! Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_vdW vacantX(3)+C2H2O4X(306)<=>CHO2X(114)+CHO2X(74) 1.781000e+21 0.000 37.589
1273. OX(6) + C2H4O2X(196) ⇔ CHO2X(114) + O[CH2][Pt](46) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -23.54
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = -23.27
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4O2X(196), CHO2X(114); OX(6), O[CH2][Pt](46); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(6)+C2H4O2X(196)<=>CHO2X(114)+O[CH2][Pt](46) 1.405000e+24 -0.101 22.156
1274. CH2X(16) + CH2O3X(374) ⇔ CHO2X(114) + O[CH2][Pt](46) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -58.97
S298 (cal/mol*K) = -5.89
G298 (kcal/mol) = -57.22
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(374), CHO2X(114); CH2X(16), O[CH2][Pt](46); ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2X(16)+CH2O3X(374)<=>CHO2X(114)+O[CH2][Pt](46) 2.954799e+18 0.996 29.506
1275. vacantX(3) + vacantX(3) + C2H4O3(258) ⇔ CHO2X(114) + O[CH2][Pt](46) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -14.66
S298 (cal/mol*K) = -37.41
G298 (kcal/mol) = -3.51
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(258), CHO2X(114); vacantX(3), O[CH2][Pt](46); vacantX(3), O[CH2][Pt](46); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+C2H4O3(258)<=>CHO2X(114)+O[CH2][Pt](46) 7.500e-03 0.000 1.195 STICK
1276. vacantX(3) + C2H4O3X(380) ⇔ CHO2X(114) + O[CH2][Pt](46) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+9.0+11.8+13.1
SurfaceArrhenius(A=(1.781e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -0.91
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = 0.32
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4O3X(380), O[CH2][Pt](46); C2H4O3X(380), CHO2X(114); ! Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_vdW vacantX(3)+C2H4O3X(380)<=>CHO2X(114)+O[CH2][Pt](46) 1.781000e+21 0.000 37.589
1277. OX(6) + C2H2O2X2(215) ⇔ CHOX2(36) + CHO2X(114) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -37.91
S298 (cal/mol*K) = 3.17
G298 (kcal/mol) = -38.86
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO2X(114); C2H2O2X2(215), CHOX2(36); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H2O2X2(215)<=>CHOX2(36)+CHO2X(114) 3.298000e+21 0.000 0.000
1278. COX2(246) + CH2O2X(58) ⇔ CHOX2(36) + CHO2X(114) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+10.6+13.1+14.3
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(130.941,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW Ea raised from 128.3 to 130.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.65
S298 (cal/mol*K) = -11.55
G298 (kcal/mol) = 34.10
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(58), CHO2X(114); COX2(246), CHOX2(36); ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW ! Ea raised from 128.3 to 130.9 kJ/mol to match endothermicity of reaction. COX2(246)+CH2O2X(58)<=>CHOX2(36)+CHO2X(114) 2.954799e+18 0.996 31.296
1279. vacantX(3) + C2H2O3X2(274) ⇔ CHOX2(36) + CHO2X(114) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -8.49
S298 (cal/mol*K) = -6.64
G298 (kcal/mol) = -6.51
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O3X2(274), CHO2X(114); C2H2O3X2(274), CHOX2(36); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation vacantX(3)+C2H2O3X2(274)<=>CHOX2(36)+CHO2X(114) 1.460000e+24 -0.213 12.978
1280. OX(6) + C2HO3X(227) ⇔ CO2X(12) + CHO2X(114) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -55.81
S298 (cal/mol*K) = 8.73
G298 (kcal/mol) = -58.41
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: C2HO3X(227), CHO2X(114); OX(6), CO2X(12); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_vdW OX(6)+C2HO3X(227)<=>CO2X(12)+CHO2X(114) 4.180000e+21 0.000 0.000
1281. OX(6) + C2HO3X(228) ⇔ CO2X(12) + CHO2X(114) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.0+16.3+16.8+17.0
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(24.8031,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -26.57
S298 (cal/mol*K) = -1.38
G298 (kcal/mol) = -26.16
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: C2HO3X(228), CHO2X(114); OX(6), CO2X(12); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_vdW OX(6)+C2HO3X(228)<=>CO2X(12)+CHO2X(114) 4.180000e+21 0.000 5.928
1282. vacantX(3) + C2HO4X(381) ⇔ CO2X(12) + CHO2X(114) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -26.33
S298 (cal/mol*K) = 2.59
G298 (kcal/mol) = -27.10
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2HO4X(381), CHO2X(114); C2HO4X(381), CO2X(12); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2HO4X(381)<=>CO2X(12)+CHO2X(114) 5.140126e+22 0.829 11.366
1283. vacantX(3) + C2HO4X(382) ⇔ CO2X(12) + CHO2X(114) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -29.21
S298 (cal/mol*K) = 2.57
G298 (kcal/mol) = -29.98
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2HO4X(382), CHO2X(114); C2HO4X(382), CO2X(12); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2HO4X(382)<=>CO2X(12)+CHO2X(114) 5.140126e+22 0.829 11.366
1284. CHO2X(114) + O[CH](O)[Pt](66) ⇔ CO2X(12) + OCO.[Pt](190) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+14.9+15.8+16.3
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(51.9158,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-C-H] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -19.04
S298 (cal/mol*K) = 12.13
G298 (kcal/mol) = -22.66
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: O[CH](O)[Pt](66), OCO.[Pt](190); CHO2X(114), CO2X(12); ! Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-C-H] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW CHO2X(114)+O[CH](O)[Pt](66)<=>CO2X(12)+OCO.[Pt](190) 4.180000e+21 0.000 12.408
1285. OX(6) + C2H4O3X(245) ⇔ CHO2X(114) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -19.20
S298 (cal/mol*K) = -6.58
G298 (kcal/mol) = -17.24
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4O3X(245), O[CH](O)[Pt](66); OX(6), CHO2X(114); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(6)+C2H4O3X(245)<=>CHO2X(114)+O[CH](O)[Pt](66) 1.405000e+24 -0.101 22.156
1286. CH2OX(47) + CH2O3X(374) ⇔ CHO2X(114) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -51.81
S298 (cal/mol*K) = -12.10
G298 (kcal/mol) = -48.21
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(374), O[CH](O)[Pt](66); CH2OX(47), CHO2X(114); ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2OX(47)+CH2O3X(374)<=>CHO2X(114)+O[CH](O)[Pt](66) 2.954799e+18 0.996 29.506
1287. CH2O2X(58) + CH2O2X(79) ⇔ CHO2X(114) + O[CH](O)[Pt](66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -25.21
S298 (cal/mol*K) = -15.63
G298 (kcal/mol) = -20.56
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(79), O[CH](O)[Pt](66); CH2O2X(58), CHO2X(114); ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2O2X(58)+CH2O2X(79)<=>CHO2X(114)+O[CH](O)[Pt](66) 2.954799e+18 0.996 29.506
1288. vacantX(3) + vacantX(3) + C2H4O4(182) ⇔ CHO2X(114) + O[CH](O)[Pt](66) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -14.16
S298 (cal/mol*K) = -42.83
G298 (kcal/mol) = -1.40
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O4(182), O[CH](O)[Pt](66); vacantX(3), CHO2X(114); vacantX(3), CHO2X(114); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+C2H4O4(182)<=>CHO2X(114)+O[CH](O)[Pt](66) 7.500e-03 0.000 1.195 STICK
1289. vacantX(3) + C2H4O4X(383) ⇔ CHO2X(114) + O[CH](O)[Pt](66) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+9.0+11.8+13.1
SurfaceArrhenius(A=(1.781e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -0.41
S298 (cal/mol*K) = -9.53
G298 (kcal/mol) = 2.43
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4O4X(383), O[CH](O)[Pt](66); C2H4O4X(383), CHO2X(114); ! Estimated using template [Combined;VacantSite] for rate rule [C-R;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_vdW vacantX(3)+C2H4O4X(383)<=>CHO2X(114)+O[CH](O)[Pt](66) 1.781000e+21 0.000 37.589
1290. OX(6) + C2H3O3X(268) ⇔ CHO2X(114) + CH2O2X(58) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -50.46
S298 (cal/mol*K) = -0.73
G298 (kcal/mol) = -50.24
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: C2H3O3X(268), CH2O2X(58); OX(6), CHO2X(114); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_vdW OX(6)+C2H3O3X(268)<=>CHO2X(114)+CH2O2X(58) 4.180000e+21 0.000 0.000
1291. OX(6) + C2H3O3X(266) ⇔ CHO2X(114) + CH2O2X(58) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.9+15.3+16.0+16.4
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(45.1334,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -21.40
S298 (cal/mol*K) = 7.31
G298 (kcal/mol) = -23.58
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: C2H3O3X(266), CH2O2X(58); OX(6), CHO2X(114); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_vdW OX(6)+C2H3O3X(266)<=>CHO2X(114)+CH2O2X(58) 4.180000e+21 0.000 10.787
1292. HOX(8) + C2H2O3X(378) ⇔ CHO2X(114) + CH2O2X(58) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.7+17.1+17.3
SurfaceArrhenius(A=(8.36e+17,'m^2/(mol*s)'), n=0, Ea=(24.1917,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -26.72
S298 (cal/mol*K) = -14.10
G298 (kcal/mol) = -22.52
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H2O3X(378), CH2O2X(58); HOX(8), CHO2X(114); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW HOX(8)+C2H2O3X(378)<=>CHO2X(114)+CH2O2X(58) 8.360000e+21 0.000 5.782
1293. CHOX(37) + CH2O3X(374) ⇔ CHO2X(114) + CH2O2X(58) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -52.11
S298 (cal/mol*K) = -1.60
G298 (kcal/mol) = -51.63
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O3X(374), CH2O2X(58); CHOX(37), CHO2X(114); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW CHOX(37)+CH2O3X(374)<=>CHO2X(114)+CH2O2X(58) 4.180000e+21 0.000 0.000
1294. vacantX(3) + C2H3O4X(384) ⇔ CHO2X(114) + CH2O2X(58) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -27.70
S298 (cal/mol*K) = -3.25
G298 (kcal/mol) = -26.73
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H3O4X(384), CHO2X(114); C2H3O4X(384), CH2O2X(58); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H3O4X(384)<=>CHO2X(114)+CH2O2X(58) 5.140126e+22 0.829 11.366
1295. vacantX(3) + C2H3O4X(385) ⇔ CHO2X(114) + CH2O2X(58) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -52.20
S298 (cal/mol*K) = 3.44
G298 (kcal/mol) = -53.23
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H3O4X(385), CHO2X(114); C2H3O4X(385), CH2O2X(58); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H3O4X(385)<=>CHO2X(114)+CH2O2X(58) 5.140126e+22 0.829 11.366
1296. CHOX2(36) + CH2O3X(374) ⇔ CHO2X(114) + CH2O2X2(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.0+13.3+14.5
SurfaceArrhenius(A=(2.9548e+14,'m^2/(mol*s)'), n=0.995689, Ea=(123.452,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -60.02
S298 (cal/mol*K) = -16.47
G298 (kcal/mol) = -55.11
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(374), CH2O2X2(57); CHOX2(36), CHO2X(114); ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CHOX2(36)+CH2O3X(374)<=>CHO2X(114)+CH2O2X2(57) 2.954799e+18 0.996 29.506
1297. CHO2X(114) + CHO3X(149) ⇔ CO2X(12) + CH2O3X(155) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.1+15.3+16.1+16.5
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(43.6375,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-C-H] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -21.95
S298 (cal/mol*K) = 25.53
G298 (kcal/mol) = -29.56
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO3X(149), CH2O3X(155); CHO2X(114), CO2X(12); ! Estimated using template [Abstracting;Donating] for rate rule [Abstracting;R-C-H] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW CHO2X(114)+CHO3X(149)<=>CO2X(12)+CH2O3X(155) 4.180000e+21 0.000 10.430
1298. CHO2X(114) + CHO3X(149) ⇔ CO2X(12) + CH2O3X(374) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.2+4.7+9.0+11.2
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(247.13,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;Donating] Euclidian distance = 0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 49.57
S298 (cal/mol*K) = 27.55
G298 (kcal/mol) = 41.36
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO3X(149), CH2O3X(374); CHO2X(114), CO2X(12); ! Exact match found for rate rule [Abstracting;Donating] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_double_vdW CHO2X(114)+CHO3X(149)<=>CO2X(12)+CH2O3X(374) 4.180000e+21 0.000 59.065
1299. OX(6) + C2H2O4X(306) ⇔ CHO2X(114) + CHO3X(149) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+8.5+11.3+12.8
SurfaceArrhenius(A=(2.27101e+16,'m^2/(mol*s)'), n=0.185633, Ea=(161.188,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 46 used for O-C=R;*=O Exact match found for rate rule [O-C=R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.96
S298 (cal/mol*K) = -23.23
G298 (kcal/mol) = -14.03
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2O4X(306), CHO3X(149); OX(6), CHO2X(114); ! From training reaction 46 used for O-C=R;*=O ! Exact match found for rate rule [O-C=R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(6)+C2H2O4X(306)<=>CHO2X(114)+CHO3X(149) 2.271010e+20 0.186 38.525
1300. vacantX(3) + vacantX(3) + C2H2O5(386) ⇔ CHO2X(114) + CHO3X(149) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -41.07
S298 (cal/mol*K) = -48.52
G298 (kcal/mol) = -26.61
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O5(386), CHO3X(149); vacantX(3), CHO2X(114); vacantX(3), CHO2X(114); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+C2H2O5(386)<=>CHO2X(114)+CHO3X(149) 1.500e-02 0.000 1.195 STICK
1301. HOX(8) + C2H4O2X(334) ⇔ CHO2X(114) + CO.[Pt](45) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.3+14.1+15.0
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(101.656,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -7.03
S298 (cal/mol*K) = -16.87
G298 (kcal/mol) = -2.00
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4O2X(334), CHO2X(114); HOX(8), CO.[Pt](45); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW HOX(8)+C2H4O2X(334)<=>CHO2X(114)+CO.[Pt](45) 4.180000e+21 0.000 24.296
1302. CH2O3X(374) + CH3X(7) ⇔ CHO2X(114) + CO.[Pt](45) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = -49.37
S298 (cal/mol*K) = -13.14
G298 (kcal/mol) = -45.46
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O3X(374), CHO2X(114); CH3X(7), CO.[Pt](45); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW CH2O3X(374)+CH3X(7)<=>CHO2X(114)+CO.[Pt](45) 4.180000e+21 0.000 0.000
1303. CHO2X(114) + C[O][Pt](25) ⇔ OX(6) + C2H4O2X(334) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+10.1+12.2+13.2
SurfaceArrhenius(A=(2.356e+16,'m^2/(mol*s)'), n=0, Ea=(1.24,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 46 CH3O* + HCOO_5* <=> HCOOCH3* + O* in Surface_Abstraction_vdW/training This reaction matched rate rule [O-C=R;*=O] family: Surface_Abstraction_vdW metal: None""")
H298 (kcal/mol) = -10.01
S298 (cal/mol*K) = -0.92
G298 (kcal/mol) = -9.73
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHO2X(114), C2H4O2X(334); C[O][Pt](25), OX(6); ! Matched reaction 46 CH3O* + HCOO_5* <=> HCOOCH3* + O* in Surface_Abstraction_vdW/training ! This reaction matched rate rule [O-C=R;*=O] ! family: Surface_Abstraction_vdW ! metal: None CHO2X(114)+C[O][Pt](25)<=>OX(6)+C2H4O2X(334) 2.356000e+20 0.000 28.595 DUPLICATE
1304. CHO2X(114) + C[O][Pt](25) ⇔ OX(6) + C2H4O2X(334) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+10.1+12.2+13.2
SurfaceArrhenius(A=(2.356e+16,'m^2/(mol*s)'), n=0, Ea=(1.24,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 46 CH3O* + HCOO_5* <=> HCOOCH3* + O* in Surface_Abstraction_vdW/training This reaction matched rate rule [O-C-3R;*=O] family: Surface_Abstraction_vdW metal: None""")
H298 (kcal/mol) = -10.01
S298 (cal/mol*K) = -0.92
G298 (kcal/mol) = -9.73
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHO2X(114), C2H4O2X(334); C[O][Pt](25), OX(6); ! Matched reaction 46 CH3O* + HCOO_5* <=> HCOOCH3* + O* in Surface_Abstraction_vdW/training ! This reaction matched rate rule [O-C-3R;*=O] ! family: Surface_Abstraction_vdW ! metal: None CHO2X(114)+C[O][Pt](25)<=>OX(6)+C2H4O2X(334) 2.356000e+20 0.000 28.595 DUPLICATE
1305. vacantX(3) + vacantX(3) + C2H4O3(387) ⇔ CHO2X(114) + C[O][Pt](25) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -39.73
S298 (cal/mol*K) = -37.87
G298 (kcal/mol) = -28.45
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(387), CHO2X(114); vacantX(3), C[O][Pt](25); vacantX(3), C[O][Pt](25); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+C2H4O3(387)<=>CHO2X(114)+C[O][Pt](25) 1.500e-02 0.000 1.195 STICK
1306. OX(6) + C2H3O2X(348) ⇔ CHO2X(114) + CH2OX(31) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -33.67
S298 (cal/mol*K) = 4.28
G298 (kcal/mol) = -34.95
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: C2H3O2X(348), CHO2X(114); OX(6), CH2OX(31); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_vdW OX(6)+C2H3O2X(348)<=>CHO2X(114)+CH2OX(31) 4.180000e+21 0.000 0.000
1307. OX(6) + C2H3O2X(262) ⇔ CHO2X(114) + CH2OX(31) Surface_Abstraction_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+11.8+13.7+14.7
SurfaceArrhenius(A=(4.18e+17,'m^2/(mol*s)'), n=0, Ea=(112.025,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;Donating] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_vdW""")
H298 (kcal/mol) = -4.39
S298 (cal/mol*K) = 6.10
G298 (kcal/mol) = -6.21
! Template reaction: Surface_Abstraction_Beta_vdW ! Flux pairs: C2H3O2X(262), CHO2X(114); OX(6), CH2OX(31); ! Estimated using template [Abstracting;Donating] for rate rule [O;Donating] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_vdW OX(6)+C2H3O2X(262)<=>CHO2X(114)+CH2OX(31) 4.180000e+21 0.000 26.775
1308. vacantX(3) + C2H3O3X(388) ⇔ CHO2X(114) + CH2OX(31) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -7.37
S298 (cal/mol*K) = 2.24
G298 (kcal/mol) = -8.04
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H3O3X(388), CHO2X(114); C2H3O3X(388), CH2OX(31); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H3O3X(388)<=>CHO2X(114)+CH2OX(31) 5.140126e+22 0.829 11.366
1309. vacantX(3) + C2H3O3X(389) ⇔ CHO2X(114) + CH2OX(31) Surface_Dissociation_Beta_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+18.7+19.7+20.2
SurfaceArrhenius(A=(5.14013e+18,'m^2/(mol*s)'), n=0.828987, Ea=(47.555,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Beta_vdW""")
H298 (kcal/mol) = -33.39
S298 (cal/mol*K) = 4.40
G298 (kcal/mol) = -34.70
! Template reaction: Surface_Dissociation_Beta_vdW ! Flux pairs: C2H3O3X(389), CHO2X(114); C2H3O3X(389), CH2OX(31); ! From training reaction 23 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta_vdW vacantX(3)+C2H3O3X(389)<=>CHO2X(114)+CH2OX(31) 5.140126e+22 0.829 11.366
1310. OX(6) + C2H2O3X(378) ⇔ CHO2X(114) + CHO2X(114) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+8.5+11.3+12.8
SurfaceArrhenius(A=(2.27101e+16,'m^2/(mol*s)'), n=0.185633, Ea=(161.188,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 46 used for O-C=R;*=O Exact match found for rate rule [O-C=R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -15.14
S298 (cal/mol*K) = -18.27
G298 (kcal/mol) = -9.69
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2O3X(378), CHO2X(114); OX(6), CHO2X(114); ! From training reaction 46 used for O-C=R;*=O ! Exact match found for rate rule [O-C=R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(6)+C2H2O3X(378)<=>CHO2X(114)+CHO2X(114) 2.271010e+20 0.186 38.525
1311. vacantX(3) + vacantX(3) + C2H2O4(175) ⇔ CHO2X(114) + CHO2X(114) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -35.25
S298 (cal/mol*K) = -44.94
G298 (kcal/mol) = -21.85
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O4(175), CHO2X(114); vacantX(3), CHO2X(114); vacantX(3), CHO2X(114); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative vacantX(3)+vacantX(3)+C2H2O4(175)<=>CHO2X(114)+CHO2X(114) 1.500e-02 0.000 1.195 STICK